(8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

C29H35N5 — CID 59176623

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

(8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 59176623) has the molecular formula C29H35N5 and a molecular weight of 453.63 g/mol. Its IUPAC name is (8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: (8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 59176623
• Molecular Formula: C29H35N5
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.29
• IUPAC Name: (8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1nccc2c1[nH]c1ccccc12
• InChI: InChI=1S/C29H35N5/c1-4-17-33(18-5-1)19-8-20-34(27-13-6-9-22-10-7-15-31-28(22)27)21-26-29-24(14-16-30-26)23-11-2-3-12-25(23)32-29/h2-3,7,10-12,14-16,27,32H,1,4-6,8-9,13,17-21H2/t27-/m0/s1
• InChIKey: VSIUJDAOTXFNHX-MHZLTWQESA-N
• XLogP: 5.87
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of (8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 59176623) is (8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for (8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for (8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1nccc2c1[nH]c1ccccc12.

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

The InChIKey is VSIUJDAOTXFNHX-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N5/c1-4-17-33(18-5-1)19-8-20-34(27-13-6-9-22-10-7-15-31-28(22)27)21-26-29-24(14-16-30-26)23-11-2-3-12-25(23)32-29/h2-3,7,10-12,14-16,27,32H,1,4-6,8-9,13,17-21H2/t27-/m0/s1.

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

(8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 453.63 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 59176623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).