2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one

C26H35ClN4O2 — CID 121380942

IUPAC2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESCCN(c1cc(Cl)cc(C(=O)N2Cc3cc(C)[nH]c(=O)c3C2)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C26H35ClN4O2/c1-6-31(21-9-7-20(8-10-21)29(4)5)24-13-19(27)12-22(17(24)3)26(33)30-14-18-11-16(2)28-25(32)23(18)15-30/h11-13,20-21H,6-10,14-15H2,1-5H3,(H,28,32)
InChIKeyDXHVYZIZDVTZDQ-UHFFFAOYSA-N
MW471.05 g/mol
LogP4.50
Rot. Bonds5

About 2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one

2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one (PubChem CID 121380942) has the molecular formula C26H35ClN4O2 and a molecular weight of 471.05 g/mol. Its IUPAC name is 2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one
PubChem CID121380942
Molecular FormulaC26H35ClN4O2
Molecular Weight471.05 g/mol
Exact Mass470.24
IUPAC Name2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESCCN(c1cc(Cl)cc(C(=O)N2Cc3cc(C)[nH]c(=O)c3C2)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C26H35ClN4O2/c1-6-31(21-9-7-20(8-10-21)29(4)5)24-13-19(27)12-22(17(24)3)26(33)30-14-18-11-16(2)28-25(32)23(18)15-30/h11-13,20-21H,6-10,14-15H2,1-5H3,(H,28,32)
InChIKeyDXHVYZIZDVTZDQ-UHFFFAOYSA-N
XLogP4.50
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.05
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90151552
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide
CID 90252803
5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312
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
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90252874
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide
CID 90252875
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
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(5-fluoro-2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90252807
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide
CID 158394729
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
CID 70872436
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[3-methyl-2-(propan-2-ylcarbamoyl)butyl]benzamide
CID 137382035

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 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) is 2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one is CCN(c1cc(Cl)cc(C(=O)N2Cc3cc(C)[nH]c(=O)c3C2)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The InChIKey is DXHVYZIZDVTZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O2/c1-6-31(21-9-7-20(8-10-21)29(4)5)24-13-19(27)12-22(17(24)3)26(33)30-14-18-11-16(2)28-25(32)23(18)15-30/h11-13,20-21H,6-10,14-15H2,1-5H3,(H,28,32).
What are the key properties of 2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one?
2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one has a molecular weight of 471.05 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzoyl]-6-methyl-3,5-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 121380942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).