methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate

C37H32N2O4 — CID 134844137

IUPACmethyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)[C@@H]2c3c(c(=O)oc4ccccc34)N[C@@H](c3ccccc3)[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C37H32N2O4/c1-23-29(36(40)42-2)30(25-16-8-4-9-17-25)32-33(26-18-10-5-11-19-26)38-34-31(27-20-12-13-21-28(27)43-37(34)41)35(32)39(23)22-24-14-6-3-7-15-24/h3-21,30,32-33,35,38H,22H2,1-2H3/t30-,32+,33+,35-/m1/s1
InChIKeyCOVOYYATPPFNIK-MDQANTRUSA-N
MW568.67 g/mol
LogP7.36
Rot. Bonds5

About methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate

methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate (PubChem CID 134844137) has the molecular formula C37H32N2O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate
PubChem CID134844137
Molecular FormulaC37H32N2O4
Molecular Weight568.67 g/mol
Exact Mass568.24
IUPAC Namemethyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)[C@@H]2c3c(c(=O)oc4ccccc34)N[C@@H](c3ccccc3)[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C37H32N2O4/c1-23-29(36(40)42-2)30(25-16-8-4-9-17-25)32-33(26-18-10-5-11-19-26)38-34-31(27-20-12-13-21-28(27)43-37(34)41)35(32)39(23)22-24-14-6-3-7-15-24/h3-21,30,32-33,35,38H,22H2,1-2H3/t30-,32+,33+,35-/m1/s1
InChIKeyCOVOYYATPPFNIK-MDQANTRUSA-N
XLogP7.36
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate?
The IUPAC name of methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate (CID 134844137) is methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate.
What is the SMILES notation for methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate?
The canonical SMILES for methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)[C@@H]2c3c(c(=O)oc4ccccc34)N[C@@H](c3ccccc3)[C@@H]2[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate?
The InChIKey is COVOYYATPPFNIK-MDQANTRUSA-N. The full InChI is InChI=1S/C37H32N2O4/c1-23-29(36(40)42-2)30(25-16-8-4-9-17-25)32-33(26-18-10-5-11-19-26)38-34-31(27-20-12-13-21-28(27)43-37(34)41)35(32)39(23)22-24-14-6-3-7-15-24/h3-21,30,32-33,35,38H,22H2,1-2H3/t30-,32+,33+,35-/m1/s1.
What are the key properties of methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate?
methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate is sourced from PubChem (CID 134844137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).