(1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C24H27NO4 — CID 27000371

IUPAC(1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc([C@H](NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C24H27NO4/c1-15-13-20(21(24(27)28)14-16(15)2)23(26)25-22(17-7-5-4-6-8-17)18-9-11-19(29-3)12-10-18/h4-12,20-22H,13-14H2,1-3H3,(H,25,26)(H,27,28)/t20-,21+,22-/m1/s1
InChIKeyKCRUOQLEMKBFBG-BHIFYINESA-N
MW393.48 g/mol
LogP4.35
Rot. Bonds6

About (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 27000371) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID27000371
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc([C@H](NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C24H27NO4/c1-15-13-20(21(24(27)28)14-16(15)2)23(26)25-22(17-7-5-4-6-8-17)18-9-11-19(29-3)12-10-18/h4-12,20-22H,13-14H2,1-3H3,(H,25,26)(H,27,28)/t20-,21+,22-/m1/s1
InChIKeyKCRUOQLEMKBFBG-BHIFYINESA-N
XLogP4.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 124714365
(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1139576
(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11893824
cis-(1S,2R)-2-[bis(4-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125154200
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
2-[[(4-ethoxyphenyl)-phenylmethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975218
[(S)-(4-methoxyphenyl)-phenylmethyl]urea
CID 870966
cis-(1R,2S)-N-benzhydryl-2-methylcyclopropane-1-carboxamide
CID 2547181
trans-(1R,2R)-2-methyl-N-[(R)-(4-methylphenyl)-phenylmethyl]cyclopropane-1-carboxamide
CID 124738701
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylpropanamide
CID 46419913
(3R)-N-[(S)-(4-methoxyphenyl)-phenylmethyl]-1,1-dioxothiolane-3-carboxamide
CID 51925015
(3R)-N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1,1-dioxothiolane-3-carboxamide
CID 51925014

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 27000371) is (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COc1ccc([C@H](NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is KCRUOQLEMKBFBG-BHIFYINESA-N. The full InChI is InChI=1S/C24H27NO4/c1-15-13-20(21(24(27)28)14-16(15)2)23(26)25-22(17-7-5-4-6-8-17)18-9-11-19(29-3)12-10-18/h4-12,20-22H,13-14H2,1-3H3,(H,25,26)(H,27,28)/t20-,21+,22-/m1/s1.
What are the key properties of (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27000371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).