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

C30H35N5O2 — CID 135314394

IUPAC3-[[[(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
SMILESO=C(O)N1Cc2ccccc2CC1CN(C/C=C/CNCc1cccnc1)C1CCCc2cccnc21
InChIInChI=1S/C30H35N5O2/c36-30(37)35-21-26-10-2-1-9-25(26)18-27(35)22-34(28-13-5-11-24-12-7-16-33-29(24)28)17-4-3-14-31-19-23-8-6-15-32-20-23/h1-4,6-10,12,15-16,20,27-28,31H,5,11,13-14,17-19,21-22H2,(H,36,37)/b4-3+
InChIKeyGWZCEVKXLYLZOL-ONEGZZNKSA-N
MW497.64 g/mol
LogP4.61
Rot. Bonds9

About 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

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 (PubChem CID 135314394) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[(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
PubChem CID135314394
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name3-[[[(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
SMILESO=C(O)N1Cc2ccccc2CC1CN(C/C=C/CNCc1cccnc1)C1CCCc2cccnc21
InChIInChI=1S/C30H35N5O2/c36-30(37)35-21-26-10-2-1-9-25(26)18-27(35)22-34(28-13-5-11-24-12-7-16-33-29(24)28)17-4-3-14-31-19-23-8-6-15-32-20-23/h1-4,6-10,12,15-16,20,27-28,31H,5,11,13-14,17-19,21-22H2,(H,36,37)/b4-3+
InChIKeyGWZCEVKXLYLZOL-ONEGZZNKSA-N
XLogP4.61
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.61
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 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 with MolForge

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Related Compounds

3-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135313956
tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142416818
(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
5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135313781
(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
(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
tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153453199
tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146373854
tert-butyl N-[3-[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]carbamate
CID 141069479
tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate
CID 170233875
N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazine-2-carboxamide
CID 22256455
N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine;hydrobromide
CID 46205813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)N1Cc2ccccc2CC1CN(C/C=C/CNCc1cccnc1)C1CCCc2cccnc21.
What is the InChIKey of 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?
The InChIKey is GWZCEVKXLYLZOL-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H35N5O2/c36-30(37)35-21-26-10-2-1-9-25(26)18-27(35)22-34(28-13-5-11-24-12-7-16-33-29(24)28)17-4-3-14-31-19-23-8-6-15-32-20-23/h1-4,6-10,12,15-16,20,27-28,31H,5,11,13-14,17-19,21-22H2,(H,36,37)/b4-3+.
What are the key properties of 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?
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 has a molecular weight of 497.64 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135314394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).