(E)-N-(pyridin-4-ylmethyl)-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

C29H35N5 — CID 135314390

IUPAC(E)-N-(pyridin-4-ylmethyl)-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
SMILESC(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1ccncc1
InChIInChI=1S/C29H35N5/c1-2-8-26-21-33-27(19-25(26)7-1)22-34(28-11-5-9-24-10-6-15-32-29(24)28)18-4-3-14-31-20-23-12-16-30-17-13-23/h1-4,6-8,10,12-13,15-17,27-28,31,33H,5,9,11,14,18-22H2/b4-3+/t27-,28+/m1/s1
InChIKeyHSCURGZCDKRUEI-FENCIZKFSA-N
MW453.63 g/mol
LogP4.22
Rot. Bonds9

About (E)-N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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 135314390) has the molecular formula C29H35N5 and a molecular weight of 453.63 g/mol. Its IUPAC name is (E)-N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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 CID135314390
Molecular FormulaC29H35N5
Molecular Weight453.63 g/mol
Exact Mass453.29
IUPAC Name(E)-N-(pyridin-4-ylmethyl)-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
SMILESC(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1ccncc1
InChIInChI=1S/C29H35N5/c1-2-8-26-21-33-27(19-25(26)7-1)22-34(28-11-5-9-24-10-6-15-32-29(24)28)18-4-3-14-31-20-23-12-16-30-17-13-23/h1-4,6-8,10,12-13,15-17,27-28,31,33H,5,9,11,14,18-22H2/b4-3+/t27-,28+/m1/s1
InChIKeyHSCURGZCDKRUEI-FENCIZKFSA-N
XLogP4.22
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(pyridin-4-ylmethyl)-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

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Launch Full Analysis

Related Compounds

(E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine
CID 146399055
(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 135314388
N-[[3-(aminomethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 135313775
3-[[[(E)-4-(pyridin-3-ylmethylamino)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135314394
(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
(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 159234659
N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 68973686
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
(8S)-N-methyl-N-[[(3S)-5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398744
(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 166508327
5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pentane-1,4-diamine
CID 67817161
(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 59694180

Frequently Asked Questions

What is the IUPAC name of (E)-N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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 135314390) is (E)-N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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 C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1ccncc1.
What is the InChIKey of (E)-N-(pyridin-4-ylmethyl)-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 HSCURGZCDKRUEI-FENCIZKFSA-N. The full InChI is InChI=1S/C29H35N5/c1-2-8-26-21-33-27(19-25(26)7-1)22-34(28-11-5-9-24-10-6-15-32-29(24)28)18-4-3-14-31-20-23-12-16-30-17-13-23/h1-4,6-8,10,12-13,15-17,27-28,31,33H,5,9,11,14,18-22H2/b4-3+/t27-,28+/m1/s1.
What are the key properties of (E)-N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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 453.63 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(pyridin-4-ylmethyl)-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 135314390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).