N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C24H27N3O3 — CID 92698566

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(-n2nc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c3ccccc3c2=O)c1
InChIInChI=1S/C24H27N3O3/c1-15-8-6-13-21(16(15)2)25-23(28)22-19-11-4-5-12-20(19)24(29)27(26-22)17-9-7-10-18(14-17)30-3/h4-5,7,9-12,14-16,21H,6,8,13H2,1-3H3,(H,25,28)/t15-,16+,21-/m1/s1
InChIKeyJSBMBZXEAWABAV-VWKPWSFCSA-N
MW405.50 g/mol
LogP3.95
Rot. Bonds4

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 92698566) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID92698566
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(-n2nc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c3ccccc3c2=O)c1
InChIInChI=1S/C24H27N3O3/c1-15-8-6-13-21(16(15)2)25-23(28)22-19-11-4-5-12-20(19)24(29)27(26-22)17-9-7-10-18(14-17)30-3/h4-5,7,9-12,14-16,21H,6,8,13H2,1-3H3,(H,25,28)/t15-,16+,21-/m1/s1
InChIKeyJSBMBZXEAWABAV-VWKPWSFCSA-N
XLogP3.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide with MolForge

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Related Compounds

N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2107436
3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 92503999
3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 46539807
N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3367121
3-(3-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)phthalazine-1-carboxamide
CID 20970744
3-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxophthalazine-1-carboxamide
CID 3525076
3-(3-methoxyphenyl)-4-oxo-N-(4-phenoxyphenyl)phthalazine-1-carboxamide
CID 3513203
diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
CID 3362601
N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4090836
N-(2,3-dimethylcyclohexyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55762098
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 92698566) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1cccc(-n2nc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c3ccccc3c2=O)c1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is JSBMBZXEAWABAV-VWKPWSFCSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-15-8-6-13-21(16(15)2)25-23(28)22-19-11-4-5-12-20(19)24(29)27(26-22)17-9-7-10-18(14-17)30-3/h4-5,7,9-12,14-16,21H,6,8,13H2,1-3H3,(H,25,28)/t15-,16+,21-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 92698566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).