(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate

C27H29NO6 — CID 3847165

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESCc1c(C)c2ccc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)cc2oc1=O
InChIInChI=1S/C27H29NO6/c1-17-18(2)25(29)34-24-14-22(12-13-23(17)24)33-26(30)21-10-8-19(9-11-21)15-28-27(31)32-16-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-16H2,1-2H3,(H,28,31)
InChIKeyFANUKLGYNBOMQQ-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.05
Rot. Bonds6

About (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate

(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (PubChem CID 3847165) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
PubChem CID3847165
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESCc1c(C)c2ccc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)cc2oc1=O
InChIInChI=1S/C27H29NO6/c1-17-18(2)25(29)34-24-14-22(12-13-23(17)24)33-26(30)21-10-8-19(9-11-21)15-28-27(31)32-16-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-16H2,1-2H3,(H,28,31)
InChIKeyFANUKLGYNBOMQQ-UHFFFAOYSA-N
XLogP5.05
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3777606
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3350467
(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 4887232
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23746376
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3747617
(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3761289
(6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 3318890
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (CID 3847165) is (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is Cc1c(C)c2ccc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)cc2oc1=O.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The InChIKey is FANUKLGYNBOMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-17-18(2)25(29)34-24-14-22(12-13-23(17)24)33-26(30)21-10-8-19(9-11-21)15-28-27(31)32-16-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-16H2,1-2H3,(H,28,31).
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 3847165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).