1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone

C21H35NO — CID 134979913

IUPAC1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1CC(C)CCC=C(C)C
InChIInChI=1S/C21H35NO/c1-16(2)9-7-10-17(3)15-19-11-8-12-20(21(19)18(4)23)22-13-5-6-14-22/h8-9,12,17,19-21H,5-7,10-11,13-15H2,1-4H3/t17?,19-,20?,21-/m1/s1
InChIKeyVRZSOFVCXDGDQN-BCKAPOECSA-N
MW317.52 g/mol
LogP5.00
Rot. Bonds7

About 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone

1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone (PubChem CID 134979913) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
PubChem CID134979913
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1CC(C)CCC=C(C)C
InChIInChI=1S/C21H35NO/c1-16(2)9-7-10-17(3)15-19-11-8-12-20(21(19)18(4)23)22-13-5-6-14-22/h8-9,12,17,19-21H,5-7,10-11,13-15H2,1-4H3/t17?,19-,20?,21-/m1/s1
InChIKeyVRZSOFVCXDGDQN-BCKAPOECSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.00
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

Grandisine D
CID 16040172
(1S,16Z,24R,25S,32R)-12,28-diazapentacyclo[22.7.1.18,12.010,25.028,32]tritriaconta-8,16-dien-31-one
CID 101933313
(1R,16Z,24S,25S,32R)-12,28-diazapentacyclo[22.7.1.18,12.010,25.028,32]tritriaconta-8,16-dien-31-one
CID 21601903
1-(2-Pyrrolidin-1-ylcyclohex-3-en-1-yl)ethanone
CID 134980510
1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
CID 134991537
1-(1-Methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone
CID 18740776
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CID 57682408
(12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one
CID 58559567
(12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one
CID 58559605
(12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one
CID 58559640
2-Methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one
CID 67563050
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CID 90760428

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone (CID 134979913) is 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone is CC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1CC(C)CCC=C(C)C.
What is the InChIKey of 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone?
The InChIKey is VRZSOFVCXDGDQN-BCKAPOECSA-N. The full InChI is InChI=1S/C21H35NO/c1-16(2)9-7-10-17(3)15-19-11-8-12-20(21(19)18(4)23)22-13-5-6-14-22/h8-9,12,17,19-21H,5-7,10-11,13-15H2,1-4H3/t17?,19-,20?,21-/m1/s1.
What are the key properties of 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone?
1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone has a molecular weight of 317.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 134979913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).