(8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

C32H34N6 — CID 70924238

IUPAC(8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(N2CCNCC2)c(CN(Cc2nccc3c2[nH]c2ccccc23)[C@H]2CCCc3cccnc32)c1
InChIInChI=1S/C32H34N6/c1-4-12-29(37-19-17-33-18-20-37)24(7-1)21-38(30-13-5-8-23-9-6-15-35-31(23)30)22-28-32-26(14-16-34-28)25-10-2-3-11-27(25)36-32/h1-4,6-7,9-12,14-16,30,33,36H,5,8,13,17-22H2/t30-/m0/s1
InChIKeyNSWWXZBFLLXKJE-PMERELPUSA-N
MW502.67 g/mol
LogP5.60
Rot. Bonds6

About (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 70924238) has the molecular formula C32H34N6 and a molecular weight of 502.67 g/mol. Its IUPAC name is (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID70924238
Molecular FormulaC32H34N6
Molecular Weight502.67 g/mol
Exact Mass502.28
IUPAC Name(8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(N2CCNCC2)c(CN(Cc2nccc3c2[nH]c2ccccc23)[C@H]2CCCc3cccnc32)c1
InChIInChI=1S/C32H34N6/c1-4-12-29(37-19-17-33-18-20-37)24(7-1)21-38(30-13-5-8-23-9-6-15-35-31(23)30)22-28-32-26(14-16-34-28)25-10-2-3-11-27(25)36-32/h1-4,6-7,9-12,14-16,30,33,36H,5,8,13,17-22H2/t30-/m0/s1
InChIKeyNSWWXZBFLLXKJE-PMERELPUSA-N
XLogP5.60
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 70924238) is (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is c1ccc(N2CCNCC2)c(CN(Cc2nccc3c2[nH]c2ccccc23)[C@H]2CCCc3cccnc32)c1.
What is the InChIKey of (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is NSWWXZBFLLXKJE-PMERELPUSA-N. The full InChI is InChI=1S/C32H34N6/c1-4-12-29(37-19-17-33-18-20-37)24(7-1)21-38(30-13-5-8-23-9-6-15-35-31(23)30)22-28-32-26(14-16-34-28)25-10-2-3-11-27(25)36-32/h1-4,6-7,9-12,14-16,30,33,36H,5,8,13,17-22H2/t30-/m0/s1.
What are the key properties of (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 502.67 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 70924238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).