1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole

C22H28N2 — CID 123220454

IUPAC1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
SMILESCC12CCC3C(CC=C4CCCCC43C)C1=CC=C2n1ccnc1
InChIInChI=1S/C22H28N2/c1-21-11-4-3-5-16(21)6-7-17-18-8-9-20(24-14-13-23-15-24)22(18,2)12-10-19(17)21/h6,8-9,13-15,17,19H,3-5,7,10-12H2,1-2H3
InChIKeySINWJXPQNVFAEQ-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.61
Rot. Bonds1

About 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole

1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole (PubChem CID 123220454) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole.

Molecular Properties

Compound Name1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
PubChem CID123220454
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
SMILESCC12CCC3C(CC=C4CCCCC43C)C1=CC=C2n1ccnc1
InChIInChI=1S/C22H28N2/c1-21-11-4-3-5-16(21)6-7-17-18-8-9-20(24-14-13-23-15-24)22(18,2)12-10-19(17)21/h6,8-9,13-15,17,19H,3-5,7,10-12H2,1-2H3
InChIKeySINWJXPQNVFAEQ-UHFFFAOYSA-N
XLogP5.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.61
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

17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77405377
1-[(3R,8R,9S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]imidazole
CID 123258720
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 77405674
(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one
CID 57384142
(1S,2R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-8,14-dien-5-one;(1S,2R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-8,14-dien-6-one
CID 159143516
8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene
CID 143187513
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate
CID 76533725
methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
CID 172568185
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90710252

Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole?
The IUPAC name of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole (CID 123220454) is 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole.
What is the SMILES notation for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole?
The canonical SMILES for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole is CC12CCC3C(CC=C4CCCCC43C)C1=CC=C2n1ccnc1.
What is the InChIKey of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole?
The InChIKey is SINWJXPQNVFAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1-21-11-4-3-5-16(21)6-7-17-18-8-9-20(24-14-13-23-15-24)22(18,2)12-10-19(17)21/h6,8-9,13-15,17,19H,3-5,7,10-12H2,1-2H3.
What are the key properties of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole?
1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole has a molecular weight of 320.48 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole is sourced from PubChem (CID 123220454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).