N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

C64H97N11O9 — CID 171638605

About N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (PubChem CID 171638605) has the molecular formula C64H97N11O9 and a molecular weight of 1164.55 g/mol. Its IUPAC name is N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
• PubChem CID: 171638605
• Molecular Formula: C64H97N11O9
• Molecular Weight: 1164.55 g/mol
• Exact Mass: 1163.75
• IUPAC Name: N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
• SMILES: CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(N)=O)C1.CN(CCCNc1nc(CN(C)C2CCC(C(C)(C)C)CC2)nc2ccccc12)CCOCCOCCOCCOCCn1cc(CCN2CCCCC2)nn1
• InChI: InChI=1S/C43H73N9O4.C21H24N2O5/c1-43(2,3)36-14-16-38(17-15-36)50(5)35-41-45-40-13-8-7-12-39(40)42(46-41)44-19-11-20-49(4)24-26-53-28-30-55-32-33-56-31-29-54-27-25-52-34-37(47-48-52)18-23-51-21-9-6-10-22-51;1-4-19(24)23-5-6-28-20-15(12-23)7-13(10-18(20)21(22)25)14-8-16(26-2)11-17(9-14)27-3/h7-8,12-13,34,36,38H,6,9-11,14-33,35H2,1-5H3,(H,44,45,46);7-11H,4-6,12H2,1-3H3,(H2,22,25)
• InChIKey: KIWVXEILBLERBP-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 206.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.55
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The IUPAC name of N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (CID 171638605) is N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

What is the SMILES notation for N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The canonical SMILES for N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(N)=O)C1.CN(CCCNc1nc(CN(C)C2CCC(C(C)(C)C)CC2)nc2ccccc12)CCOCCOCCOCCOCCn1cc(CCN2CCCCC2)nn1.

What is the InChIKey of N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The InChIKey is KIWVXEILBLERBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H73N9O4.C21H24N2O5/c1-43(2,3)36-14-16-38(17-15-36)50(5)35-41-45-40-13-8-7-12-39(40)42(46-41)44-19-11-20-49(4)24-26-53-28-30-55-32-33-56-31-29-54-27-25-52-34-37(47-48-52)18-23-51-21-9-6-10-22-51;1-4-19(24)23-5-6-28-20-15(12-23)7-13(10-18(20)21(22)25)14-8-16(26-2)11-17(9-14)27-3/h7-8,12-13,34,36,38H,6,9-11,14-33,35H2,1-5H3,(H,44,45,46);7-11H,4-6,12H2,1-3H3,(H2,22,25).

What are the key properties of N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide has a molecular weight of 1164.55 g/mol, XLogP of 8.39, 31 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 171638605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).