1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone

C21H27NO — CID 10403093

IUPAC1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CCC[C@H]2C=C[C@H]1CCC/C=C/c1ccccn1
InChIInChI=1S/C21H27NO/c1-16(23)21-18(14-13-17-9-7-12-20(17)21)8-3-2-4-10-19-11-5-6-15-22-19/h4-6,10-11,13-15,17-18,20-21H,2-3,7-9,12H2,1H3/b10-4+/t17-,18+,20+,21+/m0/s1
InChIKeyNOQCDTWBLXKMJU-RMKJFREFSA-N
MW309.45 g/mol
LogP5.07
Rot. Bonds6

About 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone

1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone (PubChem CID 10403093) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone
PubChem CID10403093
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CCC[C@H]2C=C[C@H]1CCC/C=C/c1ccccn1
InChIInChI=1S/C21H27NO/c1-16(23)21-18(14-13-17-9-7-12-20(17)21)8-3-2-4-10-19-11-5-6-15-22-19/h4-6,10-11,13-15,17-18,20-21H,2-3,7-9,12H2,1H3/b10-4+/t17-,18+,20+,21+/m0/s1
InChIKeyNOQCDTWBLXKMJU-RMKJFREFSA-N
XLogP5.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone 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

17-(3-Pyridinyl)androsta-4,16-dien-3-one
CID 196941
2-(Pyridin-2-yl)-1H-indene-1,3(2H)-dione
CID 238065
CV 6504
CID 93543
(e)-2-(Pyridin-2-ylmethylene)-2,3-dihydro-1h-inden-1-one
CID 6526506
N-(2-(Pyridin-2-yl)ethyl)-3-p-menthanecarboxamide
CID 56969824
1-(Pyridin-2-yl)propan-2-one
CID 95910
Pyridine, 2-(1-butylpentyl)-
CID 137778
(5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-cyclopenta[a]phenanthren-3-one
CID 44461241
2-Acetyl-4-isopropylpyridine
CID 529345
1-Phenyl-2-(2-pyridinyl)ethanone
CID 74179
1-Phenyl-2-pyridin-3-yl-propan-1-one
CID 11356288
(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one
CID 2059132

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone?
The IUPAC name of 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone (CID 10403093) is 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone is CC(=O)[C@H]1[C@@H]2CCC[C@H]2C=C[C@H]1CCC/C=C/c1ccccn1.
What is the InChIKey of 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone?
The InChIKey is NOQCDTWBLXKMJU-RMKJFREFSA-N. The full InChI is InChI=1S/C21H27NO/c1-16(23)21-18(14-13-17-9-7-12-20(17)21)8-3-2-4-10-19-11-5-6-15-22-19/h4-6,10-11,13-15,17-18,20-21H,2-3,7-9,12H2,1H3/b10-4+/t17-,18+,20+,21+/m0/s1.
What are the key properties of 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone?
1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone has a molecular weight of 309.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone is sourced from PubChem (CID 10403093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).