(1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C22H29N3O2 — CID 10872280

IUPAC(1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)n1ccnc1
InChIInChI=1S/C22H29N3O2/c1-21-9-7-16-14(3-6-18-22(16,2)10-8-19(26)24-18)15(21)4-5-17(21)20(27)25-12-11-23-13-25/h6,11-17H,3-5,7-10H2,1-2H3,(H,24,26)/t14-,15-,16-,17+,21-,22+/m0/s1
InChIKeyRHGYSZLRSSYJOY-GQVGJHKUSA-N
MW367.49 g/mol
LogP3.79
Rot. Bonds1

About (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 10872280) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID10872280
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)n1ccnc1
InChIInChI=1S/C22H29N3O2/c1-21-9-7-16-14(3-6-18-22(16,2)10-8-19(26)24-18)15(21)4-5-17(21)20(27)25-12-11-23-13-25/h6,11-17H,3-5,7-10H2,1-2H3,(H,24,26)/t14-,15-,16-,17+,21-,22+/m0/s1
InChIKeyRHGYSZLRSSYJOY-GQVGJHKUSA-N
XLogP3.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 46227926
(3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one
CID 53311835
(1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53311922
(1S,2S,8S,11R,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadeca-12,14-dien-6-one
CID 57384652
N-[(3R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 89817146
N-[(3R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]cyclopropanecarboxamide
CID 89817148
N-[(3R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]cyclobutanecarboxamide
CID 89817149
[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-imidazol-1-ylmethanone
CID 44344059
(8S,9S,10S,13S,14S,17R)-17-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]-4,4,10,13-tetramethyl-3,7-dioxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 178317390
1-cyclopentyl-N~4a~-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxamide
CID 91925199
(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
CID 53311840
(1S,2R,8R,11R,16S)-15-imidazol-1-yl-2,16-dimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadeca-12,14-dien-5-one
CID 57384653

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 10872280) is (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)n1ccnc1.
What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is RHGYSZLRSSYJOY-GQVGJHKUSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-21-9-7-16-14(3-6-18-22(16,2)10-8-19(26)24-18)15(21)4-5-17(21)20(27)25-12-11-23-13-25/h6,11-17H,3-5,7-10H2,1-2H3,(H,24,26)/t14-,15-,16-,17+,21-,22+/m0/s1.
What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 367.49 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 10872280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).