14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C51H63N11O8 — CID 174234075

About 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 174234075) has the molecular formula C51H63N11O8 and a molecular weight of 958.13 g/mol. Its IUPAC name is 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 174234075
• Molecular Formula: C51H63N11O8
• Molecular Weight: 958.13 g/mol
• Exact Mass: 957.49
• IUPAC Name: 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: Cc1nc(-c2ccc(OC3CC4CCC3C4)cc2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C51H63N11O8/c1-28-44(29(2)58-46(57-28)33-8-11-36(12-9-33)70-43-26-31-5-7-34(43)23-31)49(65)60-39(15-16-52)51(67)62(4)45-35-10-14-42(69-22-19-55)38(27-35)37-24-32(6-13-41(37)68-21-18-54)25-40(48(64)56-20-17-53)61-47(63)30(3)59-50(45)66/h6,8-14,24,27,30-31,34,39-40,43,45H,5,7,15-16,18-23,25-26,52,54-55H2,1-4H3,(H,56,64)(H,59,66)(H,60,65)(H,61,63)
• InChIKey: UCSCUAYSYVRAFH-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 292.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.13
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 174234075) is 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is Cc1nc(-c2ccc(OC3CC4CCC3C4)cc2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is UCSCUAYSYVRAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N11O8/c1-28-44(29(2)58-46(57-28)33-8-11-36(12-9-33)70-43-26-31-5-7-34(43)23-31)49(65)60-39(15-16-52)51(67)62(4)45-35-10-14-42(69-22-19-55)38(27-35)37-24-32(6-13-41(37)68-21-18-54)25-40(48(64)56-20-17-53)61-47(63)30(3)59-50(45)66/h6,8-14,24,27,30-31,34,39-40,43,45H,5,7,15-16,18-23,25-26,52,54-55H2,1-4H3,(H,56,64)(H,59,66)(H,60,65)(H,61,63).

What are the key properties of 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 958.13 g/mol, XLogP of 2.50, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-amino-2-[[2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 174234075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).