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

C22H27N5 — CID 123258720

IUPAC1-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](N=[N+]=[N-])CC[C@@]43C)C1=CC=C2n1ccnc1
InChIInChI=1S/C22H27N5/c1-21-9-7-16(25-26-23)13-15(21)3-4-17-18-5-6-20(27-12-11-24-14-27)22(18,2)10-8-19(17)21/h3,5-6,11-12,14,16-17,19H,4,7-10,13H2,1-2H3/t16-,17+,19+,21+,22+/m1/s1
InChIKeyYTQTUWPICONRSS-ZUCBFVJTSA-N
MW361.49 g/mol
LogP5.90
Rot. Bonds2

About 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

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 (PubChem CID 123258720) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID123258720
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name1-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](N=[N+]=[N-])CC[C@@]43C)C1=CC=C2n1ccnc1
InChIInChI=1S/C22H27N5/c1-21-9-7-16(25-26-23)13-15(21)3-4-17-18-5-6-20(27-12-11-24-14-27)22(18,2)10-8-19(17)21/h3,5-6,11-12,14,16-17,19H,4,7-10,13H2,1-2H3/t16-,17+,19+,21+,22+/m1/s1
InChIKeyYTQTUWPICONRSS-ZUCBFVJTSA-N
XLogP5.90
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 123220454
(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
1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole
CID 172549408
1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole
CID 172549401
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 77405674
(3S,8S,9S,10R,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10884116
(3R,10R,13R,17R)-3-azido-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 121392230
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 88584411
(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
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl) N-ethylcarbamate
CID 77405289
1-(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)imidazole
CID 171538688

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](N=[N+]=[N-])CC[C@@]43C)C1=CC=C2n1ccnc1.
What is the InChIKey of 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?
The InChIKey is YTQTUWPICONRSS-ZUCBFVJTSA-N. The full InChI is InChI=1S/C22H27N5/c1-21-9-7-16(25-26-23)13-15(21)3-4-17-18-5-6-20(27-12-11-24-14-27)22(18,2)10-8-19(17)21/h3,5-6,11-12,14,16-17,19H,4,7-10,13H2,1-2H3/t16-,17+,19+,21+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 361.49 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123258720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).