5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide

C24H34ClN3O4 — CID 129054897

IUPAC5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide
SMILESCOc1cc(NC(=O)CCCCN(C)C(=O)CCN2CC3CCCC3C2)c(Cl)cc1C=O
InChIInChI=1S/C24H34ClN3O4/c1-27(24(31)9-11-28-14-17-6-5-7-18(17)15-28)10-4-3-8-23(30)26-21-13-22(32-2)19(16-29)12-20(21)25/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,26,30)
InChIKeyGVBZZEKMDGKHCM-UHFFFAOYSA-N
MW464.01 g/mol
LogP3.85
Rot. Bonds11

About 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide

5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide (PubChem CID 129054897) has the molecular formula C24H34ClN3O4 and a molecular weight of 464.01 g/mol. Its IUPAC name is 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide.

Molecular Properties

Compound Name5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide
PubChem CID129054897
Molecular FormulaC24H34ClN3O4
Molecular Weight464.01 g/mol
Exact Mass463.22
IUPAC Name5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide
SMILESCOc1cc(NC(=O)CCCCN(C)C(=O)CCN2CC3CCCC3C2)c(Cl)cc1C=O
InChIInChI=1S/C24H34ClN3O4/c1-27(24(31)9-11-28-14-17-6-5-7-18(17)15-28)10-4-3-8-23(30)26-21-13-22(32-2)19(16-29)12-20(21)25/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,26,30)
InChIKeyGVBZZEKMDGKHCM-UHFFFAOYSA-N
XLogP3.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate
CID 130196623
N-(2-chloro-4-formyl-5-methoxyphenyl)propanamide
CID 87134854
N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid
CID 129032574
[4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate
CID 154036763
tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate
CID 129032587
[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 130196513
tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 130269483
tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 129032583
[1-[3-[[5-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90909282
N-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentanamide
CID 43040630
5-amino-N-(4-chloro-2,5-dimethoxyphenyl)hexanamide
CID 82848785
tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate
CID 118981344

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide?
The IUPAC name of 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide (CID 129054897) is 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide.
What is the SMILES notation for 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide?
The canonical SMILES for 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide is COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CC3CCCC3C2)c(Cl)cc1C=O.
What is the InChIKey of 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide?
The InChIKey is GVBZZEKMDGKHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O4/c1-27(24(31)9-11-28-14-17-6-5-7-18(17)15-28)10-4-3-8-23(30)26-21-13-22(32-2)19(16-29)12-20(21)25/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,26,30).
What are the key properties of 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide?
5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide has a molecular weight of 464.01 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide is sourced from PubChem (CID 129054897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).