3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene

C162H89N21 — CID 160542053

About 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene

3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 160542053) has the molecular formula C162H89N21 and a molecular weight of 2329.64 g/mol. Its IUPAC name is 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene
• PubChem CID: 160542053
• Molecular Formula: C162H89N21
• Molecular Weight: 2329.64 g/mol
• Exact Mass: 2327.76
• IUPAC Name: 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene
• SMILES: Cc1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6c7ccccc7ccc6c(c32)c45)nc2ncccc12.[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7c8ccccc8ccc7c(c43)c56)nc3ncccc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6c7ccccc7ccc6c(c32)c45)nc2ncccc12.c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4cc5c6ccccc6n6c7c8ccccc8ccc7c(c43)c56)cc2)cc1
• InChI: InChI=1S/C48H28N4.C42H22N6.C36H18N6.C36H21N5/c1-2-13-30(14-3-1)44-45(50-40-19-9-8-18-39(40)49-44)31-22-25-32(26-23-31)51-41-20-10-6-16-34(41)37-28-38-35-17-7-11-21-42(35)52-46-33-15-5-4-12-29(33)24-27-36(46)43(47(37)51)48(38)52;1-43-26-19-16-25(17-20-26)37-31-13-8-22-44-41(31)46-42(45-37)48-35-15-7-5-12-29(35)33-23-32-28-11-4-6-14-34(28)47-38-27-10-3-2-9-24(27)18-21-30(38)36(39(32)47)40(33)48;1-37-34-25-13-8-18-38-35(25)40-36(39-34)42-29-15-7-5-12-23(29)27-19-26-22-11-4-6-14-28(22)41-31-21-10-3-2-9-20(21)16-17-24(31)30(32(26)41)33(27)42;1-20-22-13-8-18-37-35(22)39-36(38-20)41-30-15-7-5-12-25(30)28-19-27-24-11-4-6-14-29(24)40-32-23-10-3-2-9-21(23)16-17-26(32)31(33(27)40)34(28)41/h1-28H;2-23H;2-19H;2-19H,1H3
• InChIKey: QWXJMMVHPLLMPY-UHFFFAOYSA-N
• XLogP: 40.72
• TPSA: 187.87 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2329.64
LogP ≤ 5	40.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene (CID 160542053) is 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene is Cc1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6c7ccccc7ccc6c(c32)c45)nc2ncccc12.[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7c8ccccc8ccc7c(c43)c56)nc3ncccc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6c7ccccc7ccc6c(c32)c45)nc2ncccc12.c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4cc5c6ccccc6n6c7c8ccccc8ccc7c(c43)c56)cc2)cc1.

What is the InChIKey of 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene?

The InChIKey is QWXJMMVHPLLMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4.C42H22N6.C36H18N6.C36H21N5/c1-2-13-30(14-3-1)44-45(50-40-19-9-8-18-39(40)49-44)31-22-25-32(26-23-31)51-41-20-10-6-16-34(41)37-28-38-35-17-7-11-21-42(35)52-46-33-15-5-4-12-29(33)24-27-36(46)43(47(37)51)48(38)52;1-43-26-19-16-25(17-20-26)37-31-13-8-22-44-41(31)46-42(45-37)48-35-15-7-5-12-29(35)33-23-32-28-11-4-6-14-34(28)47-38-27-10-3-2-9-24(27)18-21-30(38)36(39(32)47)40(33)48;1-37-34-25-13-8-18-38-35(25)40-36(39-34)42-29-15-7-5-12-23(29)27-19-26-22-11-4-6-14-28(22)41-31-21-10-3-2-9-20(21)16-17-24(31)30(32(26)41)33(27)42;1-20-22-13-8-18-37-35(22)39-36(38-20)41-30-15-7-5-12-25(30)28-19-27-24-11-4-6-14-29(24)40-32-23-10-3-2-9-21(23)16-17-26(32)31(33(27)40)34(28)41/h1-28H;2-23H;2-19H;2-19H,1H3.

What are the key properties of 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene?

3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene has a molecular weight of 2329.64 g/mol, XLogP of 40.72, 7 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-isocyanopyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene;3-[4-(3-phenylquinoxalin-2-yl)phenyl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 160542053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).