(5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one

C24H25N3O — CID 118291989

IUPAC(5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3c(c(-c4cccnc4)nn3C)CC[C@@H]12
InChIInChI=1S/C24H25N3O/c1-16-20-11-10-19-22(17-7-6-14-25-15-17)26-27(2)23(19)24(20,13-12-21(16)28)18-8-4-3-5-9-18/h3-9,14-16,20H,10-13H2,1-2H3/t16-,20-,24+/m0/s1
InChIKeyCGWXIFRHXYINKU-GSMBIVSISA-N
MW371.48 g/mol
LogP4.33
Rot. Bonds2

About (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one

(5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one (PubChem CID 118291989) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
PubChem CID118291989
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name(5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3c(c(-c4cccnc4)nn3C)CC[C@@H]12
InChIInChI=1S/C24H25N3O/c1-16-20-11-10-19-22(17-7-6-14-25-15-17)26-27(2)23(19)24(20,13-12-21(16)28)18-8-4-3-5-9-18/h3-9,14-16,20H,10-13H2,1-2H3/t16-,20-,24+/m0/s1
InChIKeyCGWXIFRHXYINKU-GSMBIVSISA-N
XLogP4.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one with MolForge

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Related Compounds

6,6-Dimethyl-2-phenyl-3-pyridin-4-yl-5,7-dihydroindazol-4-one
CID 752155
2-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-indazol-4-one
CID 3241417
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[4,3-c]pyridin-2-ylethanone
CID 86298212
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone
CID 117663871
N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-pyridinyl)propanamide
CID 24791558
4-Benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one
CID 54582529
4-Benzyl-7-methyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one
CID 54586394
2-benzyl-6-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)-4,5-dihydropyridazin-3(2H)-one
CID 24751988
4-Benzyl-3,4,11,12-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,10,13,15-pentaen-5-one
CID 54580522
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-1,2,8,9,15,22,22-heptamethyl-20-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 137639994
6,6-Dimethyl-2-phenyl-3-pyridin-2-yl-5,7-dihydroindazol-4-one
CID 752153
6,6-Dimethyl-2-phenyl-3-pyridin-3-yl-5,7-dihydroindazol-4-one
CID 752154

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one (CID 118291989) is (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one is C[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3c(c(-c4cccnc4)nn3C)CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
The InChIKey is CGWXIFRHXYINKU-GSMBIVSISA-N. The full InChI is InChI=1S/C24H25N3O/c1-16-20-11-10-19-22(17-7-6-14-25-15-17)26-27(2)23(19)24(20,13-12-21(16)28)18-8-4-3-5-9-18/h3-9,14-16,20H,10-13H2,1-2H3/t16-,20-,24+/m0/s1.
What are the key properties of (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
(5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one has a molecular weight of 371.48 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 118291989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).