7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate

C35H44N4O6 — CID 143897617

About 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate

7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate (PubChem CID 143897617) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate
• PubChem CID: 143897617
• Molecular Formula: C35H44N4O6
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.33
• IUPAC Name: 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1CC1/C=C\CCCCC[C@H](N)C(=O)N1CCCC1C(N)=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1
• InChI: InChI=1S/C19H31N3O4.C16H13NO2/c1-26-19(25)14-12-13(14)8-5-3-2-4-6-9-15(20)18(24)22-11-7-10-16(22)17(21)23;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h5,8,13-16H,2-4,6-7,9-12,20H2,1H3,(H2,21,23);2-10H,1H3,(H,17,18)/b8-5-;/t13?,14?,15-,16?;/m0./s1
• InChIKey: PMHAXKPBBFDINO-RGZKIHLJSA-N
• XLogP: 4.31
• TPSA: 157.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate?

The IUPAC name of 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate (CID 143897617) is 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate.

What is the SMILES notation for 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate?

The canonical SMILES for 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate is COC(=O)C1CC1/C=C\CCCCC[C@H](N)C(=O)N1CCCC1C(N)=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.

What is the InChIKey of 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate?

The InChIKey is PMHAXKPBBFDINO-RGZKIHLJSA-N. The full InChI is InChI=1S/C19H31N3O4.C16H13NO2/c1-26-19(25)14-12-13(14)8-5-3-2-4-6-9-15(20)18(24)22-11-7-10-16(22)17(21)23;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h5,8,13-16H,2-4,6-7,9-12,20H2,1H3,(H2,21,23);2-10H,1H3,(H,17,18)/b8-5-;/t13?,14?,15-,16?;/m0./s1.

What are the key properties of 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate?

7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 616.76 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 143897617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).