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

C28H34N6 — CID 59176471

IUPAC(8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C28H34N6/c1-2-9-25-23(8-1)24-18-22(31-19-26(24)32-25)20-34(15-5-14-33-16-12-29-13-17-33)27-10-3-6-21-7-4-11-30-28(21)27/h1-2,4,7-9,11,18-19,27,29,32H,3,5-6,10,12-17,20H2/t27-/m0/s1
InChIKeyQMTFUVUSNZNLQR-MHZLTWQESA-N
MW454.62 g/mol
LogP4.29
Rot. Bonds7

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

(8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 59176471) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is (8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID59176471
Molecular FormulaC28H34N6
Molecular Weight454.62 g/mol
Exact Mass454.28
IUPAC Name(8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C28H34N6/c1-2-9-25-23(8-1)24-18-22(31-19-26(24)32-25)20-34(15-5-14-33-16-12-29-13-17-33)27-10-3-6-21-7-4-11-30-28(21)27/h1-2,4,7-9,11,18-19,27,29,32H,3,5-6,10,12-17,20H2/t27-/m0/s1
InChIKeyQMTFUVUSNZNLQR-MHZLTWQESA-N
XLogP4.29
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 59176471) is (8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of (8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is QMTFUVUSNZNLQR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H34N6/c1-2-9-25-23(8-1)24-18-22(31-19-26(24)32-25)20-34(15-5-14-33-16-12-29-13-17-33)27-10-3-6-21-7-4-11-30-28(21)27/h1-2,4,7-9,11,18-19,27,29,32H,3,5-6,10,12-17,20H2/t27-/m0/s1.
What are the key properties of (8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 454.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 59176471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).