5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid

C30H30N2O6 — CID 67206597

IUPAC5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid
SMILESCn1cc(C(=O)O)c2oc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C30H30N2O6/c1-29(2,3)38-28(36)31-30(15-8-16-30)20-13-11-19(12-14-20)24-22(18-9-6-5-7-10-18)23-25(37-24)21(27(34)35)17-32(4)26(23)33/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,31,36)(H,34,35)
InChIKeyPCRXJBXOYBCIBW-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.07
Rot. Bonds5

About 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid

5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid (PubChem CID 67206597) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid
PubChem CID67206597
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid
SMILESCn1cc(C(=O)O)c2oc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C30H30N2O6/c1-29(2,3)38-28(36)31-30(15-8-16-30)20-13-11-19(12-14-20)24-22(18-9-6-5-7-10-18)23-25(37-24)21(27(34)35)17-32(4)26(23)33/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,31,36)(H,34,35)
InChIKeyPCRXJBXOYBCIBW-UHFFFAOYSA-N
XLogP6.07
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid?
The IUPAC name of 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid (CID 67206597) is 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid?
The canonical SMILES for 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid is Cn1cc(C(=O)O)c2oc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2c1=O.
What is the InChIKey of 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid?
The InChIKey is PCRXJBXOYBCIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-29(2,3)38-28(36)31-30(15-8-16-30)20-13-11-19(12-14-20)24-22(18-9-6-5-7-10-18)23-25(37-24)21(27(34)35)17-32(4)26(23)33/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,31,36)(H,34,35).
What are the key properties of 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid?
5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 67206597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).