3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C23H29N3O4 — CID 167110480

IUPAC3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(C#N)c(O)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1
InChIInChI=1S/C23H29N3O4/c1-23(6-3-7-23)12-25-22(29)19-13-4-5-14(8-13)20(19)26-21(28)16-10-17(27)15(11-24)9-18(16)30-2/h9-10,13-14,19-20,27H,3-8,12H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyGQHXZOARSPSAAE-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.72
Rot. Bonds6

About 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 167110480) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID167110480
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(C#N)c(O)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1
InChIInChI=1S/C23H29N3O4/c1-23(6-3-7-23)12-25-22(29)19-13-4-5-14(8-13)20(19)26-21(28)16-10-17(27)15(11-24)9-18(16)30-2/h9-10,13-14,19-20,27H,3-8,12H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyGQHXZOARSPSAAE-UHFFFAOYSA-N
XLogP2.72
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid
CID 167398709
2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid
CID 167110521
4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclopropyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398210
1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 167110708
(1R,2S,3R,4S)-3-[[4-ethyl-2-methoxy-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782732
(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 170365866
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398291
4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398509
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266
4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(4,4-difluoro-1-hydroxycyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167397949
(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 169321776

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 167110480) is 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1cc(C#N)c(O)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1.
What is the InChIKey of 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GQHXZOARSPSAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(6-3-7-23)12-25-22(29)19-13-4-5-14(8-13)20(19)26-21(28)16-10-17(27)15(11-24)9-18(16)30-2/h9-10,13-14,19-20,27H,3-8,12H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 167110480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).