[2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid

C22H20N4O4 — CID 118291754

IUPAC[2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nn(C(=O)CNC(=O)O)cc3CC[C@@H]12
InChIInChI=1S/C22H20N4O4/c1-13-17-8-7-14-12-26(18(27)11-24-21(29)30)25-20(14)22(17,9-15(10-23)19(13)28)16-5-3-2-4-6-16/h2-6,9,12-13,17,24H,7-8,11H2,1H3,(H,29,30)/t13-,17-,22+/m0/s1
InChIKeyONFIHEBSRKZDKX-YOKWENHESA-N
MW404.43 g/mol
LogP2.31
Rot. Bonds3

About [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid

[2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid (PubChem CID 118291754) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid
PubChem CID118291754
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name[2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nn(C(=O)CNC(=O)O)cc3CC[C@@H]12
InChIInChI=1S/C22H20N4O4/c1-13-17-8-7-14-12-26(18(27)11-24-21(29)30)25-20(14)22(17,9-15(10-23)19(13)28)16-5-3-2-4-6-16/h2-6,9,12-13,17,24H,7-8,11H2,1H3,(H,29,30)/t13-,17-,22+/m0/s1
InChIKeyONFIHEBSRKZDKX-YOKWENHESA-N
XLogP2.31
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5aR,6R,9aR)-2-(2-hydroxyacetyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118257413
6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118257615
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
(6aS,7S,10aR)-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 118290997
(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291744
4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide
CID 118291851
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
CID 118291739
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide
CID 118291708
3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide
CID 118291398
methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate
CID 118291045
(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 135188017
(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118291012

Frequently Asked Questions

What is the IUPAC name of [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid (CID 118291754) is [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nn(C(=O)CNC(=O)O)cc3CC[C@@H]12.
What is the InChIKey of [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid?
The InChIKey is ONFIHEBSRKZDKX-YOKWENHESA-N. The full InChI is InChI=1S/C22H20N4O4/c1-13-17-8-7-14-12-26(18(27)11-24-21(29)30)25-20(14)22(17,9-15(10-23)19(13)28)16-5-3-2-4-6-16/h2-6,9,12-13,17,24H,7-8,11H2,1H3,(H,29,30)/t13-,17-,22+/m0/s1.
What are the key properties of [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid?
[2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid has a molecular weight of 404.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 118291754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).