(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

C31H46N2O4 — CID 168782732

IUPAC(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
SMILESCCc1cc(OC)c(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)NCC2(C)CCC2)cc1OC1CCC(C)CC1
InChIInChI=1S/C31H46N2O4/c1-5-20-16-26(36-4)24(17-25(20)37-23-11-7-19(2)8-12-23)29(34)33-28-22-10-9-21(15-22)27(28)30(35)32-18-31(3)13-6-14-31/h16-17,19,21-23,27-28H,5-15,18H2,1-4H3,(H,32,35)(H,33,34)/t19?,21-,22+,23?,27+,28-/m1/s1
InChIKeyITJVTEHFSHPWSR-UYJVUYAASA-N
MW510.72 g/mol
LogP5.67
Rot. Bonds9

About (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

(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 (PubChem CID 168782732) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168782732
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name(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
SMILESCCc1cc(OC)c(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)NCC2(C)CCC2)cc1OC1CCC(C)CC1
InChIInChI=1S/C31H46N2O4/c1-5-20-16-26(36-4)24(17-25(20)37-23-11-7-19(2)8-12-23)29(34)33-28-22-10-9-21(15-22)27(28)30(35)32-18-31(3)13-6-14-31/h16-17,19,21-23,27-28H,5-15,18H2,1-4H3,(H,32,35)(H,33,34)/t19?,21-,22+,23?,27+,28-/m1/s1
InChIKeyITJVTEHFSHPWSR-UYJVUYAASA-N
XLogP5.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782671
(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-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
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
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-[[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
3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110480
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
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-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398291

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(OC)c(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)NCC2(C)CCC2)cc1OC1CCC(C)CC1.
What is the InChIKey of (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?
The InChIKey is ITJVTEHFSHPWSR-UYJVUYAASA-N. The full InChI is InChI=1S/C31H46N2O4/c1-5-20-16-26(36-4)24(17-25(20)37-23-11-7-19(2)8-12-23)29(34)33-28-22-10-9-21(15-22)27(28)30(35)32-18-31(3)13-6-14-31/h16-17,19,21-23,27-28H,5-15,18H2,1-4H3,(H,32,35)(H,33,34)/t19?,21-,22+,23?,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.72 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168782732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).