N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

C37H29N3O — CID 70893004

About N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (PubChem CID 70893004) has the molecular formula C37H29N3O and a molecular weight of 531.66 g/mol. Its IUPAC name is N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
• PubChem CID: 70893004
• Molecular Formula: C37H29N3O
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
• SMILES: COc1ccc(N(c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)c2nccc3ccccc23)cc1
• InChI: InChI=1S/C37H29N3O/c1-37(2)31-12-6-7-14-34(31)40-33-20-17-26(23-30(33)29-11-8-13-32(37)35(29)40)39(25-15-18-27(41-3)19-16-25)36-28-10-5-4-9-24(28)21-22-38-36/h4-23H,1-3H3
• InChIKey: TYTIAEZZUDVFPE-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 30.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The IUPAC name of N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (CID 70893004) is N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.

What is the SMILES notation for N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The canonical SMILES for N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is COc1ccc(N(c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)c2nccc3ccccc23)cc1.

What is the InChIKey of N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The InChIKey is TYTIAEZZUDVFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O/c1-37(2)31-12-6-7-14-34(31)40-33-20-17-26(23-30(33)29-11-8-13-32(37)35(29)40)39(25-15-18-27(41-3)19-16-25)36-28-10-5-4-9-24(28)21-22-38-36/h4-23H,1-3H3.

What are the key properties of N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine has a molecular weight of 531.66 g/mol, XLogP of 9.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-isoquinolin-1-yl-N-(4-methoxyphenyl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is sourced from PubChem (CID 70893004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).