N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C24H36N4 — CID 146576710

IUPACN'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(C[C@@H]1CC(C2C=CC=CC2)CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C24H36N4/c25-13-4-5-15-28(23-12-6-10-20-11-7-14-26-24(20)23)18-22-16-21(17-27-22)19-8-2-1-3-9-19/h1-3,7-8,11,14,19,21-23,27H,4-6,9-10,12-13,15-18,25H2/t19?,21?,22-,23-/m0/s1
InChIKeyCKAIHVIXLFFUKO-VZKWCCSDSA-N
MW380.58 g/mol
LogP3.61
Rot. Bonds8

About N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 146576710) has the molecular formula C24H36N4 and a molecular weight of 380.58 g/mol. Its IUPAC name is N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID146576710
Molecular FormulaC24H36N4
Molecular Weight380.58 g/mol
Exact Mass380.29
IUPAC NameN'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(C[C@@H]1CC(C2C=CC=CC2)CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C24H36N4/c25-13-4-5-15-28(23-12-6-10-20-11-7-14-26-24(20)23)18-22-16-21(17-27-22)19-8-2-1-3-9-19/h1-3,7-8,11,14,19,21-23,27H,4-6,9-10,12-13,15-18,25H2/t19?,21?,22-,23-/m0/s1
InChIKeyCKAIHVIXLFFUKO-VZKWCCSDSA-N
XLogP3.61
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 57343965
N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 58997023
N'-[(3-chloro-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(5,6,7,8-tetrahydroquinolin-3-ylmethyl)butane-1,4-diamine
CID 69493718
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;trihydrochloride
CID 138756132
N'-[(4-methyl-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 59694139
N'-[(5-deuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 162702137
N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide
CID 158384953
methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 158148402
N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 70924218
(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-7-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398434
N'-(2-pyridin-2-ylpropan-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 58996972

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 146576710) is N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(C[C@@H]1CC(C2C=CC=CC2)CN1)[C@H]1CCCc2cccnc21.
What is the InChIKey of N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is CKAIHVIXLFFUKO-VZKWCCSDSA-N. The full InChI is InChI=1S/C24H36N4/c25-13-4-5-15-28(23-12-6-10-20-11-7-14-26-24(20)23)18-22-16-21(17-27-22)19-8-2-1-3-9-19/h1-3,7-8,11,14,19,21-23,27H,4-6,9-10,12-13,15-18,25H2/t19?,21?,22-,23-/m0/s1.
What are the key properties of N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 380.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 146576710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).