N-isoquinolin-1-yl-13,13-dimethyl-N-quinolin-2-yl-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

C39H28N4 — CID 70893030

About N-isoquinolin-1-yl-13,13-dimethyl-N-quinolin-2-yl-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-13,13-dimethyl-N-quinolin-2-yl-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 70893030) has the molecular formula C39H28N4 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-isoquinolin-1-yl-13,13-dimethyl-N-quinolin-2-yl-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-13,13-dimethyl-N-quinolin-2-yl-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: 70893030
• Molecular Formula: C39H28N4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-isoquinolin-1-yl-13,13-dimethyl-N-quinolin-2-yl-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: CC1(C)c2ccccc2-n2c3ccc(N(c4ccc5ccccc5n4)c4nccc5ccccc45)cc3c3cccc1c32
• InChI: InChI=1S/C39H28N4/c1-39(2)31-14-6-8-17-35(31)43-34-20-19-27(24-30(34)29-13-9-15-32(39)37(29)43)42(36-21-18-26-11-4-7-16-33(26)41-36)38-28-12-5-3-10-25(28)22-23-40-38/h3-24H,1-2H3
• InChIKey: DMDUOVITHGCRJY-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-13,13-dimethyl-N-quinolin-2-yl-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-13,13-dimethyl-N-quinolin-2-yl-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 70893030) is N-isoquinolin-1-yl-13,13-dimethyl-N-quinolin-2-yl-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-13,13-dimethyl-N-quinolin-2-yl-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-13,13-dimethyl-N-quinolin-2-yl-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 CC1(C)c2ccccc2-n2c3ccc(N(c4ccc5ccccc5n4)c4nccc5ccccc45)cc3c3cccc1c32.

What is the InChIKey of N-isoquinolin-1-yl-13,13-dimethyl-N-quinolin-2-yl-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 DMDUOVITHGCRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4/c1-39(2)31-14-6-8-17-35(31)43-34-20-19-27(24-30(34)29-13-9-15-32(39)37(29)43)42(36-21-18-26-11-4-7-16-33(26)41-36)38-28-12-5-3-10-25(28)22-23-40-38/h3-24H,1-2H3.

What are the key properties of N-isoquinolin-1-yl-13,13-dimethyl-N-quinolin-2-yl-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-13,13-dimethyl-N-quinolin-2-yl-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 552.68 g/mol, XLogP of 9.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-isoquinolin-1-yl-13,13-dimethyl-N-quinolin-2-yl-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 70893030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).