methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C32H43NO5 — CID 3727721

IUPACmethyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCc1ccoc1CNC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C32H43NO5/c1-22-12-15-28-31(2,17-9-18-32(28,3)30(35)37-5)25(22)14-13-24-16-19-38-27(24)21-33-26(29(34)36-4)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,25-26,28,33H,1,9,12-15,17-18,20-21H2,2-5H3
InChIKeyVBZABTLPKKERQO-UHFFFAOYSA-N
MW521.70 g/mol
LogP6.04
Rot. Bonds10

About methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 3727721) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID3727721
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Namemethyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCc1ccoc1CNC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C32H43NO5/c1-22-12-15-28-31(2,17-9-18-32(28,3)30(35)37-5)25(22)14-13-24-16-19-38-27(24)21-33-26(29(34)36-4)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,25-26,28,33H,1,9,12-15,17-18,20-21H2,2-5H3
InChIKeyVBZABTLPKKERQO-UHFFFAOYSA-N
XLogP6.04
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 3727721) is methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCc1ccoc1CNC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is VBZABTLPKKERQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-22-12-15-28-31(2,17-9-18-32(28,3)30(35)37-5)25(22)14-13-24-16-19-38-27(24)21-33-26(29(34)36-4)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,25-26,28,33H,1,9,12-15,17-18,20-21H2,2-5H3.
What are the key properties of methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 521.70 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 3727721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).