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

C31H40N6O — CID 59176467

IUPAC(8S)-N-[[9-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCOCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C31H40N6O/c1-38-22-21-37-28-10-3-2-9-25(28)26-12-14-33-27(31(26)37)23-36(18-6-17-35-19-15-32-16-20-35)29-11-4-7-24-8-5-13-34-30(24)29/h2-3,5,8-10,12-14,29,32H,4,6-7,11,15-23H2,1H3/t29-/m0/s1
InChIKeyHBVFWULQULOZOQ-LJAQVGFWSA-N
MW512.70 g/mol
LogP4.41
Rot. Bonds10

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

(8S)-N-[[9-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 59176467) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is (8S)-N-[[9-(2-methoxyethyl)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-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID59176467
Molecular FormulaC31H40N6O
Molecular Weight512.70 g/mol
Exact Mass512.33
IUPAC Name(8S)-N-[[9-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCOCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C31H40N6O/c1-38-22-21-37-28-10-3-2-9-25(28)26-12-14-33-27(31(26)37)23-36(18-6-17-35-19-15-32-16-20-35)29-11-4-7-24-8-5-13-34-30(24)29/h2-3,5,8-10,12-14,29,32H,4,6-7,11,15-23H2,1H3/t29-/m0/s1
InChIKeyHBVFWULQULOZOQ-LJAQVGFWSA-N
XLogP4.41
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S)-N-[[9-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[9-(2-methoxyethyl)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-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 59176467) is (8S)-N-[[9-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is COCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21.
What is the InChIKey of (8S)-N-[[9-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is HBVFWULQULOZOQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H40N6O/c1-38-22-21-37-28-10-3-2-9-25(28)26-12-14-33-27(31(26)37)23-36(18-6-17-35-19-15-32-16-20-35)29-11-4-7-24-8-5-13-34-30(24)29/h2-3,5,8-10,12-14,29,32H,4,6-7,11,15-23H2,1H3/t29-/m0/s1.
What are the key properties of (8S)-N-[[9-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[9-(2-methoxyethyl)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 512.70 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[9-(2-methoxyethyl)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 59176467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).