(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

C22H29N3O — CID 57384652

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)NCC[C@@]43C)C1=CC=C2n1ccnc1
InChIInChI=1S/C22H29N3O/c1-21-9-10-24-20(26)13-15(21)3-4-16-17-5-6-19(25-12-11-23-14-25)22(17,2)8-7-18(16)21/h5-6,11-12,14-16,18H,3-4,7-10,13H2,1-2H3,(H,24,26)/t15-,16-,18-,21-,22-/m0/s1
InChIKeyFWQJUXZUZZDBGS-CAUQANCSSA-N
MW351.49 g/mol
LogP4.02
Rot. Bonds1

About (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

(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 (PubChem CID 57384652) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57384652
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)NCC[C@@]43C)C1=CC=C2n1ccnc1
InChIInChI=1S/C22H29N3O/c1-21-9-10-24-20(26)13-15(21)3-4-16-17-5-6-19(25-12-11-23-14-25)22(17,2)8-7-18(16)21/h5-6,11-12,14-16,18H,3-4,7-10,13H2,1-2H3,(H,24,26)/t15-,16-,18-,21-,22-/m0/s1
InChIKeyFWQJUXZUZZDBGS-CAUQANCSSA-N
XLogP4.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one
CID 10854385
(10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 9797875
1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one
CID 134149317
(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
(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
CID 57384139
(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
(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-10a,12a-dimethyl-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
CID 68086694
(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3,3a,3b,4,5,9,10,10b,11,12-decahydroindeno[4,5-i][3]benzazepin-7-one
CID 68086703
(8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one
CID 68086875
1-[(1S,2S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-yl]butan-1-one
CID 68086963
(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 68086970
(5S,8R,9S,10S,13S)-17-imidazol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one
CID 68086991

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)NCC[C@@]43C)C1=CC=C2n1ccnc1.
What is the InChIKey of (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?
The InChIKey is FWQJUXZUZZDBGS-CAUQANCSSA-N. The full InChI is InChI=1S/C22H29N3O/c1-21-9-10-24-20(26)13-15(21)3-4-16-17-5-6-19(25-12-11-23-14-25)22(17,2)8-7-18(16)21/h5-6,11-12,14-16,18H,3-4,7-10,13H2,1-2H3,(H,24,26)/t15-,16-,18-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 351.49 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57384652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).