3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene

C155H85N19 — CID 160833383

About 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene

3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene (PubChem CID 160833383) has the molecular formula C155H85N19 and a molecular weight of 2213.52 g/mol. Its IUPAC name is 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene.

Molecular Properties

• Compound Name: 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
• PubChem CID: 160833383
• Molecular Formula: C155H85N19
• Molecular Weight: 2213.52 g/mol
• Exact Mass: 2211.72
• IUPAC Name: 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
• SMILES: N#Cc1cccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ccccc23)c1.[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ccccc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3c4c5ccccc5n5c6ccccc6c(cc32)c45)nc2ccccc12.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C44H26N4.2C39H21N5.C33H17N5/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)42-31-15-4-8-18-35(31)45-44(46-42)48-38-21-11-6-16-32(38)40-39(48)26-34-30-14-5-9-19-36(30)47-37-20-10-7-17-33(37)41(40)43(34)47;1-40-24-20-18-23(19-21-24)37-26-11-2-6-14-30(26)41-39(42-37)44-33-17-9-4-12-27(33)35-34(44)22-29-25-10-3-7-15-31(25)43-32-16-8-5-13-28(32)36(35)38(29)43;40-22-23-10-9-11-24(20-23)37-26-13-1-5-16-30(26)41-39(42-37)44-33-19-8-3-14-27(33)35-34(44)21-29-25-12-2-6-17-31(25)43-32-18-7-4-15-28(32)36(35)38(29)43;1-34-32-20-11-2-6-14-24(20)35-33(36-32)38-27-17-9-4-12-21(27)29-28(38)18-23-19-10-3-7-15-25(19)37-26-16-8-5-13-22(26)30(29)31(23)37/h1-26H;2-22H;1-21H;2-18H
• InChIKey: SHCFGTUEFWLEOS-UHFFFAOYSA-N
• XLogP: 39.15
• TPSA: 172.99 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.52
LogP ≤ 5	39.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene?

The IUPAC name of 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene (CID 160833383) is 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene.

What is the SMILES notation for 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene?

The canonical SMILES for 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene is N#Cc1cccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ccccc23)c1.[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ccccc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3c4c5ccccc5n5c6ccccc6c(cc32)c45)nc2ccccc12.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)nc4ccccc34)cc2)cc1.

What is the InChIKey of 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene?

The InChIKey is SHCFGTUEFWLEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4.2C39H21N5.C33H17N5/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)42-31-15-4-8-18-35(31)45-44(46-42)48-38-21-11-6-16-32(38)40-39(48)26-34-30-14-5-9-19-36(30)47-37-20-10-7-17-33(37)41(40)43(34)47;1-40-24-20-18-23(19-21-24)37-26-11-2-6-14-30(26)41-39(42-37)44-33-17-9-4-12-27(33)35-34(44)22-29-25-10-3-7-15-31(25)43-32-16-8-5-13-28(32)36(35)38(29)43;40-22-23-10-9-11-24(20-23)37-26-13-1-5-16-30(26)41-39(42-37)44-33-19-8-3-14-27(33)35-34(44)21-29-25-12-2-6-17-31(25)43-32-18-7-4-15-28(32)36(35)38(29)43;1-34-32-20-11-2-6-14-24(20)35-33(36-32)38-27-17-9-4-12-21(27)29-28(38)18-23-19-10-3-7-15-25(19)37-26-16-8-5-13-22(26)30(29)31(23)37/h1-26H;2-22H;1-21H;2-18H.

What are the key properties of 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene?

3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene has a molecular weight of 2213.52 g/mol, XLogP of 39.15, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene is sourced from PubChem (CID 160833383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).