N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide

C27H28N4O5 — CID 151304603

IUPACN-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C#N)cc(OC)c1OC
InChIInChI=1S/C27H28N4O5/c1-15-24-20(12-27(2,3)13-21(24)32)31(30-15)18-8-7-16(14-28)19(11-18)29-26(33)17-9-22(34-4)25(36-6)23(10-17)35-5/h7-11H,12-13H2,1-6H3,(H,29,33)
InChIKeyODDHVXVNBDKWFY-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.49
Rot. Bonds6

About N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide

N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 151304603) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide
PubChem CID151304603
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C#N)cc(OC)c1OC
InChIInChI=1S/C27H28N4O5/c1-15-24-20(12-27(2,3)13-21(24)32)31(30-15)18-8-7-16(14-28)19(11-18)29-26(33)17-9-22(34-4)25(36-6)23(10-17)35-5/h7-11H,12-13H2,1-6H3,(H,29,33)
InChIKeyODDHVXVNBDKWFY-UHFFFAOYSA-N
XLogP4.49
TPSA115.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
CID 118214926
2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
CID 69019085
4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66953026
2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952874
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 68720876
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728492
2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11854687
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728494
2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile
CID 59725773
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile
CID 69019314
2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 159882915
ethyl 2-[4-[[2-cyano-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 69023441

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide (CID 151304603) is N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C#N)cc(OC)c1OC.
What is the InChIKey of N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is ODDHVXVNBDKWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-15-24-20(12-27(2,3)13-21(24)32)31(30-15)18-8-7-16(14-28)19(11-18)29-26(33)17-9-22(34-4)25(36-6)23(10-17)35-5/h7-11H,12-13H2,1-6H3,(H,29,33).
What are the key properties of N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide?
N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 488.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 151304603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).