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

C32H40N6 — CID 59176387

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

(8S)-N-[[9-(cyclopropylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 59176387) has the molecular formula C32H40N6 and a molecular weight of 508.71 g/mol. Its IUPAC name is (8S)-N-[[9-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 59176387
• Molecular Formula: C32H40N6
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.33
• IUPAC Name: (8S)-N-[[9-(cyclopropylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c3ccccc3n(CC3CC3)c12
• InChI: InChI=1S/C32H40N6/c1-2-9-29-26(8-1)27-13-15-34-28(32(27)38(29)22-24-11-12-24)23-37(19-5-18-36-20-16-33-17-21-36)30-10-3-6-25-7-4-14-35-31(25)30/h1-2,4,7-9,13-15,24,30,33H,3,5-6,10-12,16-23H2/t30-/m0/s1
• InChIKey: QPNBBISYSKBKRT-PMERELPUSA-N
• XLogP: 5.17
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[9-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 59176387) is (8S)-N-[[9-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c3ccccc3n(CC3CC3)c12.

What is the InChIKey of (8S)-N-[[9-(cyclopropylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is QPNBBISYSKBKRT-PMERELPUSA-N. The full InChI is InChI=1S/C32H40N6/c1-2-9-29-26(8-1)27-13-15-34-28(32(27)38(29)22-24-11-12-24)23-37(19-5-18-36-20-16-33-17-21-36)30-10-3-6-25-7-4-14-35-31(25)30/h1-2,4,7-9,13-15,24,30,33H,3,5-6,10-12,16-23H2/t30-/m0/s1.

What are the key properties of (8S)-N-[[9-(cyclopropylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?

(8S)-N-[[9-(cyclopropylmethyl)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 508.71 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[[9-(cyclopropylmethyl)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 59176387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).