2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one

C25H33ClN4O2 — CID 121380953

IUPAC2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESCCN(c1cc(Cl)cc(C(=O)N2Cc3c(cc(C)[nH]c3=O)C2C)c1C)C1CCN(C)CC1
InChIInChI=1S/C25H33ClN4O2/c1-6-29(19-7-9-28(5)10-8-19)23-13-18(26)12-20(16(23)3)25(32)30-14-22-21(17(30)4)11-15(2)27-24(22)31/h11-13,17,19H,6-10,14H2,1-5H3,(H,27,31)
InChIKeyWZLQMOGQEYDNKF-UHFFFAOYSA-N
MW457.02 g/mol
LogP4.28
Rot. Bonds4

About 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one

2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one (PubChem CID 121380953) has the molecular formula C25H33ClN4O2 and a molecular weight of 457.02 g/mol. Its IUPAC name is 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one
PubChem CID121380953
Molecular FormulaC25H33ClN4O2
Molecular Weight457.02 g/mol
Exact Mass456.23
IUPAC Name2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESCCN(c1cc(Cl)cc(C(=O)N2Cc3c(cc(C)[nH]c3=O)C2C)c1C)C1CCN(C)CC1
InChIInChI=1S/C25H33ClN4O2/c1-6-29(19-7-9-28(5)10-8-19)23-13-18(26)12-20(16(23)3)25(32)30-14-22-21(17(30)4)11-15(2)27-24(22)31/h11-13,17,19H,6-10,14H2,1-5H3,(H,27,31)
InChIKeyWZLQMOGQEYDNKF-UHFFFAOYSA-N
XLogP4.28
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 121380942
5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzamide
CID 70913333
3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide
CID 70874777
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90151552
methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
CID 155147213
tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid
CID 90150990
3-[ethyl-(1-methylpiperidin-4-yl)amino]-N-[(5-fluoro-4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(trifluoromethyl)benzamide
CID 70913559
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
CID 118424481
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide
CID 170695207
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide
CID 155153110
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(2-methyl-3-morpholin-4-yl-5-oxo-1H-pyrazol-4-yl)methyl]benzamide
CID 90469065

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one (CID 121380953) is 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one is CCN(c1cc(Cl)cc(C(=O)N2Cc3c(cc(C)[nH]c3=O)C2C)c1C)C1CCN(C)CC1.
What is the InChIKey of 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The InChIKey is WZLQMOGQEYDNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O2/c1-6-29(19-7-9-28(5)10-8-19)23-13-18(26)12-20(16(23)3)25(32)30-14-22-21(17(30)4)11-15(2)27-24(22)31/h11-13,17,19H,6-10,14H2,1-5H3,(H,27,31).
What are the key properties of 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one?
2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one has a molecular weight of 457.02 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoyl]-1,6-dimethyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 121380953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).