(8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine

C31H41N7 — CID 59176450

IUPAC(8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNCCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C31H41N7/c32-13-5-20-38-28-10-2-1-9-25(28)26-12-15-34-27(31(26)38)23-37(19-6-18-36-21-16-33-17-22-36)29-11-3-7-24-8-4-14-35-30(24)29/h1-2,4,8-10,12,14-15,29,33H,3,5-7,11,13,16-23,32H2/t29-/m0/s1
InChIKeyNHAJVACWMBMLAO-LJAQVGFWSA-N
MW511.72 g/mol
LogP4.11
Rot. Bonds10

About (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 59176450) has the molecular formula C31H41N7 and a molecular weight of 511.72 g/mol. Its IUPAC name is (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID59176450
Molecular FormulaC31H41N7
Molecular Weight511.72 g/mol
Exact Mass511.34
IUPAC Name(8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNCCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C31H41N7/c32-13-5-20-38-28-10-2-1-9-25(28)26-12-15-34-27(31(26)38)23-37(19-6-18-36-21-16-33-17-22-36)29-11-3-7-24-8-4-14-35-30(24)29/h1-2,4,8-10,12,14-15,29,33H,3,5-7,11,13,16-23,32H2/t29-/m0/s1
InChIKeyNHAJVACWMBMLAO-LJAQVGFWSA-N
XLogP4.11
TPSA75.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.72
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 59176450) is (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is NCCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21.
What is the InChIKey of (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is NHAJVACWMBMLAO-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41N7/c32-13-5-20-38-28-10-2-1-9-25(28)26-12-15-34-27(31(26)38)23-37(19-6-18-36-21-16-33-17-22-36)29-11-3-7-24-8-4-14-35-30(24)29/h1-2,4,8-10,12,14-15,29,33H,3,5-7,11,13,16-23,32H2/t29-/m0/s1.
What are the key properties of (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 511.72 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 59176450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).