N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C31H41N7 — CID 70924198

IUPACN'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CCN3CCNCC3)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C31H41N7/c32-13-3-4-18-37(29-11-5-7-24-8-6-14-35-30(24)29)23-27-31-26(12-15-34-27)25-9-1-2-10-28(25)38(31)22-21-36-19-16-33-17-20-36/h1-2,6,8-10,12,14-15,29,33H,3-5,7,11,13,16-23,32H2/t29-/m0/s1
InChIKeyUVLUSKOWWGCJCZ-LJAQVGFWSA-N
MW511.72 g/mol
LogP4.11
Rot. Bonds10

About N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 70924198) has the molecular formula C31H41N7 and a molecular weight of 511.72 g/mol. Its IUPAC name is N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID70924198
Molecular FormulaC31H41N7
Molecular Weight511.72 g/mol
Exact Mass511.34
IUPAC NameN'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CCN3CCNCC3)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C31H41N7/c32-13-3-4-18-37(29-11-5-7-24-8-6-14-35-30(24)29)23-27-31-26(12-15-34-27)25-9-1-2-10-28(25)38(31)22-21-36-19-16-33-17-20-36/h1-2,6,8-10,12,14-15,29,33H,3-5,7,11,13,16-23,32H2/t29-/m0/s1
InChIKeyUVLUSKOWWGCJCZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 70924198) is N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(Cc1nccc2c3ccccc3n(CCN3CCNCC3)c12)[C@H]1CCCc2cccnc21.
What is the InChIKey of N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is UVLUSKOWWGCJCZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41N7/c32-13-3-4-18-37(29-11-5-7-24-8-6-14-35-30(24)29)23-27-31-26(12-15-34-27)25-9-1-2-10-28(25)38(31)22-21-36-19-16-33-17-20-36/h1-2,6,8-10,12,14-15,29,33H,3-5,7,11,13,16-23,32H2/t29-/m0/s1.
What are the key properties of N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine 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 N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 70924198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).