4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide

C25H34N4O3 — CID 142704228

IUPAC4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCCN1C(=O)c2c(C)cn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2CC1(C)C
InChIInChI=1S/C25H34N4O3/c1-5-29-24(32)22-15(2)14-28(21(22)13-25(29,3)4)17-8-11-19(23(26)31)20(12-17)27-16-6-9-18(30)10-7-16/h8,11-12,14,16,18,27,30H,5-7,9-10,13H2,1-4H3,(H2,26,31)
InChIKeyOQICKEAWNDBHCT-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.40
Rot. Bonds5

About 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide

4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide (PubChem CID 142704228) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide.

Molecular Properties

Compound Name4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
PubChem CID142704228
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCCN1C(=O)c2c(C)cn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2CC1(C)C
InChIInChI=1S/C25H34N4O3/c1-5-29-24(32)22-15(2)14-28(21(22)13-25(29,3)4)17-8-11-19(23(26)31)20(12-17)27-16-6-9-18(30)10-7-16/h8,11-12,14,16,18,27,30H,5-7,9-10,13H2,1-4H3,(H2,26,31)
InChIKeyOQICKEAWNDBHCT-UHFFFAOYSA-N
XLogP3.40
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
CID 66952698
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 11854436
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
2-(oxan-2-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952603
2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid
CID 130194267
4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide
CID 50996201
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
CID 87286388
[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate
CID 141365885
4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 59828665
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 154242873
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide?
The IUPAC name of 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide (CID 142704228) is 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide.
What is the SMILES notation for 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide?
The canonical SMILES for 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide is CCN1C(=O)c2c(C)cn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2CC1(C)C.
What is the InChIKey of 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide?
The InChIKey is OQICKEAWNDBHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-5-29-24(32)22-15(2)14-28(21(22)13-25(29,3)4)17-8-11-19(23(26)31)20(12-17)27-16-6-9-18(30)10-7-16/h8,11-12,14,16,18,27,30H,5-7,9-10,13H2,1-4H3,(H2,26,31).
What are the key properties of 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide?
4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide has a molecular weight of 438.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide is sourced from PubChem (CID 142704228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).