phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate

C32H42N2O3 — CID 126694701

About phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate

phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate (PubChem CID 126694701) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate
• PubChem CID: 126694701
• Molecular Formula: C32H42N2O3
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32
• IUPAC Name: phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate
• SMILES: CCCC(C1CCC2(C)C3Cc4ccc(O)cc4C12CCN3CC1CC1)N(C)C(=O)Oc1ccccc1
• InChI: InChI=1S/C32H42N2O3/c1-4-8-28(33(3)30(36)37-25-9-6-5-7-10-25)26-15-16-31(2)29-19-23-13-14-24(35)20-27(23)32(26,31)17-18-34(29)21-22-11-12-22/h5-7,9-10,13-14,20,22,26,28-29,35H,4,8,11-12,15-19,21H2,1-3H3
• InChIKey: AVKGQZQKEATDFV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate?

The IUPAC name of phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate (CID 126694701) is phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate.

What is the SMILES notation for phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate?

The canonical SMILES for phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate is CCCC(C1CCC2(C)C3Cc4ccc(O)cc4C12CCN3CC1CC1)N(C)C(=O)Oc1ccccc1.

What is the InChIKey of phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate?

The InChIKey is AVKGQZQKEATDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-4-8-28(33(3)30(36)37-25-9-6-5-7-10-25)26-15-16-31(2)29-19-23-13-14-24(35)20-27(23)32(26,31)17-18-34(29)21-22-11-12-22/h5-7,9-10,13-14,20,22,26,28-29,35H,4,8,11-12,15-19,21H2,1-3H3.

What are the key properties of phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate?

phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate has a molecular weight of 502.70 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[1-[16-(cyclopropylmethyl)-4-hydroxy-10-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylcarbamate is sourced from PubChem (CID 126694701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).