(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H22N2O5 — CID 1306107

IUPAC(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)c1
InChIInChI=1S/C22H22N2O5/c1-29-17-6-4-5-14(13-17)20(25)23-15-9-11-16(12-10-15)24-21(26)18-7-2-3-8-19(18)22(27)28/h2-6,9-13,18-19H,7-8H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19+/m1/s1
InChIKeyQVLXJLPOVGFCRS-MOPGFXCFSA-N
MW394.43 g/mol
LogP3.55
Rot. Bonds6

About (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1306107) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1306107
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)c1
InChIInChI=1S/C22H22N2O5/c1-29-17-6-4-5-14(13-17)20(25)23-15-9-11-16(12-10-15)24-21(26)18-7-2-3-8-19(18)22(27)28/h2-6,9-13,18-19H,7-8H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19+/m1/s1
InChIKeyQVLXJLPOVGFCRS-MOPGFXCFSA-N
XLogP3.55
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1304529
cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6979942
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
4-[[3-[(3-methoxybenzoyl)amino]benzoyl]amino]benzoate
CID 4077385
3-methoxy-N-[4-(N-methylanilino)phenyl]benzamide
CID 112986095
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
3-methoxy-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 18153307
N-[4-[(3-methoxybenzoyl)amino]phenyl]furan-2-carboxamide
CID 780805
N-[4-(cyclopropanecarbonylamino)phenyl]-3-phenoxybenzamide
CID 25276057
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1306107) is (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)c1.
What is the InChIKey of (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QVLXJLPOVGFCRS-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-29-17-6-4-5-14(13-17)20(25)23-15-9-11-16(12-10-15)24-21(26)18-7-2-3-8-19(18)22(27)28/h2-6,9-13,18-19H,7-8H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19+/m1/s1.
What are the key properties of (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1306107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).