cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride

C54H69ClN6O5 — CID 159178434

IUPACcyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride
SMILESCl.NC1CCCC1.O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.O=C(O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C27H33N3O2.C22H24N2O3.C5H11N.ClH/c31-26(28-24-5-1-2-6-24)21-9-7-20(8-10-21)22-11-12-25-23(19-22)13-16-30(27(25)32)18-17-29-14-3-4-15-29;25-21-20-8-7-18(16-3-5-17(6-4-16)22(26)27)15-19(20)9-12-24(21)14-13-23-10-1-2-11-23;6-5-3-1-2-4-5;/h7-12,19,24H,1-6,13-18H2,(H,28,31);3-8,15H,1-2,9-14H2,(H,26,27);5H,1-4,6H2;1H
InChIKeyLMIFGHCLORAKNE-UHFFFAOYSA-N
MW917.64 g/mol
LogP8.58
Rot. Bonds11

About cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride

cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride (PubChem CID 159178434) has the molecular formula C54H69ClN6O5 and a molecular weight of 917.64 g/mol. Its IUPAC name is cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Namecyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride
PubChem CID159178434
Molecular FormulaC54H69ClN6O5
Molecular Weight917.64 g/mol
Exact Mass916.50
IUPAC Namecyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride
SMILESCl.NC1CCCC1.O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.O=C(O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C27H33N3O2.C22H24N2O3.C5H11N.ClH/c31-26(28-24-5-1-2-6-24)21-9-7-20(8-10-21)22-11-12-25-23(19-22)13-16-30(27(25)32)18-17-29-14-3-4-15-29;25-21-20-8-7-18(16-3-5-17(6-4-16)22(26)27)15-19(20)9-12-24(21)14-13-23-10-1-2-11-23;6-5-3-1-2-4-5;/h7-12,19,24H,1-6,13-18H2,(H,28,31);3-8,15H,1-2,9-14H2,(H,26,27);5H,1-4,6H2;1H
InChIKeyLMIFGHCLORAKNE-UHFFFAOYSA-N
XLogP8.58
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.64
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride with MolForge

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Related Compounds

3-Fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid
CID 68731910
bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride
CID 159121193
3-[[(4R)-3-[1-[[4-(cyclohexylcarbamoyl)phenyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]benzoic acid
CID 16040865
4-[[[2-(3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl)-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid
CID 18689589
4-{[2-(4-Cyano-phenyl)-2-(3-cyclohexylmethyl-1,4-dioxo-1,3,4,6,11,11a-hexahydro-pyrazino[1,2-b]isoquinolin-2-yl)-acetylamino]-methyl}-benzoic acid
CID 18689598
4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid
CID 54320871
4-[(E)-3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
CID 59178502
4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178581
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178614
4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
CID 59178751
(R)-4-((1-(3-(2-(2-(2-acetamidoethyl)benzyl)phenyl)propanoyl)-4-benzylpiperazin-2-yl)methyl)benzoic acid
CID 59447908
2-Cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
CID 66810031

Frequently Asked Questions

What is the IUPAC name of cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride?
The IUPAC name of cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride (CID 159178434) is cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride.
What is the SMILES notation for cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride?
The canonical SMILES for cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride is Cl.NC1CCCC1.O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.O=C(O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.
What is the InChIKey of cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride?
The InChIKey is LMIFGHCLORAKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2.C22H24N2O3.C5H11N.ClH/c31-26(28-24-5-1-2-6-24)21-9-7-20(8-10-21)22-11-12-25-23(19-22)13-16-30(27(25)32)18-17-29-14-3-4-15-29;25-21-20-8-7-18(16-3-5-17(6-4-16)22(26)27)15-19(20)9-12-24(21)14-13-23-10-1-2-11-23;6-5-3-1-2-4-5;/h7-12,19,24H,1-6,13-18H2,(H,28,31);3-8,15H,1-2,9-14H2,(H,26,27);5H,1-4,6H2;1H.
What are the key properties of cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride?
cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride has a molecular weight of 917.64 g/mol, XLogP of 8.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanamine;N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide;4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 159178434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).