(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine

C31H44N4 — CID 135314329

IUPAC(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
SMILESCC1(C)CCC(NC/C=C/CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIInChI=1S/C31H44N4/c1-31(2)16-14-27(15-17-31)32-18-5-6-20-35(29-13-7-11-24-12-8-19-33-30(24)29)23-28-21-25-9-3-4-10-26(25)22-34-28/h3-6,8-10,12,19,27-29,32,34H,7,11,13-18,20-23H2,1-2H3/b6-5+/t28-,29+/m1/s1
InChIKeyDZNHRLXBJDORJM-HWPOCXGGSA-N
MW472.72 g/mol
LogP5.59
Rot. Bonds8

About (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine

(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine (PubChem CID 135314329) has the molecular formula C31H44N4 and a molecular weight of 472.72 g/mol. Its IUPAC name is (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
PubChem CID135314329
Molecular FormulaC31H44N4
Molecular Weight472.72 g/mol
Exact Mass472.36
IUPAC Name(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
SMILESCC1(C)CCC(NC/C=C/CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIInChI=1S/C31H44N4/c1-31(2)16-14-27(15-17-31)32-18-5-6-20-35(29-13-7-11-24-12-8-19-33-30(24)29)23-28-21-25-9-3-4-10-26(25)22-34-28/h3-6,8-10,12,19,27-29,32,34H,7,11,13-18,20-23H2,1-2H3/b6-5+/t28-,29+/m1/s1
InChIKeyDZNHRLXBJDORJM-HWPOCXGGSA-N
XLogP5.59
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
The IUPAC name of (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine (CID 135314329) is (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine is CC1(C)CCC(NC/C=C/CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1.
What is the InChIKey of (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
The InChIKey is DZNHRLXBJDORJM-HWPOCXGGSA-N. The full InChI is InChI=1S/C31H44N4/c1-31(2)16-14-27(15-17-31)32-18-5-6-20-35(29-13-7-11-24-12-8-19-33-30(24)29)23-28-21-25-9-3-4-10-26(25)22-34-28/h3-6,8-10,12,19,27-29,32,34H,7,11,13-18,20-23H2,1-2H3/b6-5+/t28-,29+/m1/s1.
What are the key properties of (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine has a molecular weight of 472.72 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine is sourced from PubChem (CID 135314329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).