[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone

C20H30N2O2 — CID 72892621

IUPAC[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCC(C(=O)N2C[C@H]3CC=CC[C@H]3C2)CC1
InChIInChI=1S/C20H30N2O2/c23-19(15-5-1-2-6-15)21-11-9-16(10-12-21)20(24)22-13-17-7-3-4-8-18(17)14-22/h3-4,15-18H,1-2,5-14H2/t17-,18+
InChIKeyUKCHHRMRWFNWCD-HDICACEKSA-N
MW330.47 g/mol
LogP2.84
Rot. Bonds2

About [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone

[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone (PubChem CID 72892621) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone
PubChem CID72892621
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCC(C(=O)N2C[C@H]3CC=CC[C@H]3C2)CC1
InChIInChI=1S/C20H30N2O2/c23-19(15-5-1-2-6-15)21-11-9-16(10-12-21)20(24)22-13-17-7-3-4-8-18(17)14-22/h3-4,15-18H,1-2,5-14H2/t17-,18+
InChIKeyUKCHHRMRWFNWCD-HDICACEKSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Cyclohexene-1,2-dicarboximide, N-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-
CID 3056763
Cambridge id 6579812
CID 44782287
1-{4-[1-(3-cyclopentenylcarbonyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921279
1-{4-[1-(3-cyclohexenylcarbonyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921468
1-(Cyclohex-3-ene-1-carbonyl)-4-(pyrrolidin-3-YL)piperidine
CID 110197849
1-(2-Cyclopenten-1-ylacetyl)-3-(1-pyrrolidinylmethyl)piperidine
CID 45933122
1,3,3a,4,7,7a-Hexahydroisoindol-2-yl(cyclopentyl)methanone
CID 71874006
1-[[1-(Bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-2-yl]methyl]pyrrolidin-2-one
CID 75420358
(3aR*,7aS*)-2-[(1-ethylpiperidin-4-yl)acetyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 133128203
[(3S)-1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 164638649
2-(4-Piperidin-1-ylbut-2-ynyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 41513
2-(2-Piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43608

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone (CID 72892621) is [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CCC(C(=O)N2C[C@H]3CC=CC[C@H]3C2)CC1.
What is the InChIKey of [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone?
The InChIKey is UKCHHRMRWFNWCD-HDICACEKSA-N. The full InChI is InChI=1S/C20H30N2O2/c23-19(15-5-1-2-6-15)21-11-9-16(10-12-21)20(24)22-13-17-7-3-4-8-18(17)14-22/h3-4,15-18H,1-2,5-14H2/t17-,18+.
What are the key properties of [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone?
[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone has a molecular weight of 330.47 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]piperidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 72892621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).