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

C28H36N6 — CID 59176357

IUPACN'-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CCCN)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C28H36N6/c29-14-3-4-18-33(26-12-5-8-21-9-6-16-32-27(21)26)20-24-28-23(13-17-31-24)22-10-1-2-11-25(22)34(28)19-7-15-30/h1-2,6,9-11,13,16-17,26H,3-5,7-8,12,14-15,18-20,29-30H2/t26-/m0/s1
InChIKeyANWJCECNNDZVCW-SANMLTNESA-N
MW456.64 g/mol
LogP4.55
Rot. Bonds10

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

N'-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 59176357) has the molecular formula C28H36N6 and a molecular weight of 456.64 g/mol. Its IUPAC name is N'-[[9-(3-aminopropyl)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-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID59176357
Molecular FormulaC28H36N6
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC NameN'-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CCCN)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C28H36N6/c29-14-3-4-18-33(26-12-5-8-21-9-6-16-32-27(21)26)20-24-28-23(13-17-31-24)22-10-1-2-11-25(22)34(28)19-7-15-30/h1-2,6,9-11,13,16-17,26H,3-5,7-8,12,14-15,18-20,29-30H2/t26-/m0/s1
InChIKeyANWJCECNNDZVCW-SANMLTNESA-N
XLogP4.55
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[[9-(3-aminopropyl)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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-[[9-(3-aminopropyl)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-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 59176357) is N'-[[9-(3-aminopropyl)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-(3-aminopropyl)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-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(Cc1nccc2c3ccccc3n(CCCN)c12)[C@H]1CCCc2cccnc21.
What is the InChIKey of N'-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is ANWJCECNNDZVCW-SANMLTNESA-N. The full InChI is InChI=1S/C28H36N6/c29-14-3-4-18-33(26-12-5-8-21-9-6-16-32-27(21)26)20-24-28-23(13-17-31-24)22-10-1-2-11-25(22)34(28)19-7-15-30/h1-2,6,9-11,13,16-17,26H,3-5,7-8,12,14-15,18-20,29-30H2/t26-/m0/s1.
What are the key properties of N'-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N'-[[9-(3-aminopropyl)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 456.64 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[9-(3-aminopropyl)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 59176357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).