1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one

C14H22N4O — CID 164643072

IUPAC1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one
SMILESCC1(C)CN(C(=O)CCc2cn[nH]n2)[C@H]2CCC[C@H]21
InChIInChI=1S/C14H22N4O/c1-14(2)9-18(12-5-3-4-11(12)14)13(19)7-6-10-8-15-17-16-10/h8,11-12H,3-7,9H2,1-2H3,(H,15,16,17)/t11-,12+/m1/s1
InChIKeyQCVGVJYVQBQZPJ-NEPJUHHUSA-N
MW262.36 g/mol
LogP1.77
Rot. Bonds3

About 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one

1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one (PubChem CID 164643072) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one
PubChem CID164643072
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one
SMILESCC1(C)CN(C(=O)CCc2cn[nH]n2)[C@H]2CCC[C@H]21
InChIInChI=1S/C14H22N4O/c1-14(2)9-18(12-5-3-4-11(12)14)13(19)7-6-10-8-15-17-16-10/h8,11-12H,3-7,9H2,1-2H3,(H,15,16,17)/t11-,12+/m1/s1
InChIKeyQCVGVJYVQBQZPJ-NEPJUHHUSA-N
XLogP1.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 136587944
1-[3-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-oxopropyl]-4-hydroxy-6-methylpyridin-2-one
CID 136587937
1-[4-(cyclopropanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(2H-triazol-4-yl)propan-1-one
CID 154773282
(3S)-1-ethyl-3-methyl-N-[2-(2H-triazol-4-yl)ethyl]piperidine-3-carboxamide
CID 126445765
N-methyl-N-(1-methylpiperidin-4-yl)-4-(2H-triazol-4-yl)butanamide
CID 90226741
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-5-(2H-triazol-4-yl)pentan-1-one
CID 75455687
4-(2H-triazol-4-yl)butanamide
CID 90219359
[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid
CID 90219006
(2R)-2-[3-(2H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
CID 170519096
1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 56912608
methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate
CID 162717521
N-(1-propan-2-ylpiperidin-4-yl)-4-(2H-triazol-4-yl)butanamide;N-(1-propan-2-ylpiperidin-4-yl)-5-(2H-triazol-4-yl)pentanamide;N-(1-propan-2-ylpiperidin-4-yl)-3-(2H-triazol-4-yl)propanamide
CID 158231246

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one (CID 164643072) is 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one is CC1(C)CN(C(=O)CCc2cn[nH]n2)[C@H]2CCC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one?
The InChIKey is QCVGVJYVQBQZPJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N4O/c1-14(2)9-18(12-5-3-4-11(12)14)13(19)7-6-10-8-15-17-16-10/h8,11-12H,3-7,9H2,1-2H3,(H,15,16,17)/t11-,12+/m1/s1.
What are the key properties of 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one?
1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one has a molecular weight of 262.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one is sourced from PubChem (CID 164643072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).