3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C29H38N2O3 — CID 72782671

IUPAC3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCCc1cc(CON=C(C)c2ccc3c(c2)CCN(CCC(=O)O)C3)ccc1C1CCCCC1
InChIInChI=1S/C29H38N2O3/c1-3-23-17-22(9-12-28(23)24-7-5-4-6-8-24)20-34-30-21(2)25-10-11-27-19-31(16-14-29(32)33)15-13-26(27)18-25/h9-12,17-18,24H,3-8,13-16,19-20H2,1-2H3,(H,32,33)
InChIKeyQZLPAOIXGOKMPX-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.07
Rot. Bonds9

About 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 72782671) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID72782671
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCCc1cc(CON=C(C)c2ccc3c(c2)CCN(CCC(=O)O)C3)ccc1C1CCCCC1
InChIInChI=1S/C29H38N2O3/c1-3-23-17-22(9-12-28(23)24-7-5-4-6-8-24)20-34-30-21(2)25-10-11-27-19-31(16-14-29(32)33)15-13-26(27)18-25/h9-12,17-18,24H,3-8,13-16,19-20H2,1-2H3,(H,32,33)
InChIKeyQZLPAOIXGOKMPX-UHFFFAOYSA-N
XLogP6.07
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
CID 142971055
3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid
CID 169061005
2-[1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]acetic acid
CID 151601704
3-[7-[[4-[2-[[5-[[2-(2-carboxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-2-cyclohexylphenyl]methyl]cyclohexyl]-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 142978948
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CID 172987799
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol
CID 126723004
ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 169061039
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
CID 142971056
4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
CID 87395567
4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
CID 86664753
CID 89097102
CID 89097102
(E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)
CID 131741814

Frequently Asked Questions

What is the IUPAC name of 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 72782671) is 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is CCc1cc(CON=C(C)c2ccc3c(c2)CCN(CCC(=O)O)C3)ccc1C1CCCCC1.
What is the InChIKey of 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is QZLPAOIXGOKMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-3-23-17-22(9-12-28(23)24-7-5-4-6-8-24)20-34-30-21(2)25-10-11-27-19-31(16-14-29(32)33)15-13-26(27)18-25/h9-12,17-18,24H,3-8,13-16,19-20H2,1-2H3,(H,32,33).
What are the key properties of 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 462.63 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 72782671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).