formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C29H32N4O4 — CID 71468645

About formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 71468645) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 71468645
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2[C@H](Nc2ccccn2)C[C@@H]1C.O=CO
• InChI: InChI=1S/C28H30N4O2.CH2O2/c1-19-17-25(30-27-7-3-4-14-29-27)24-18-23(12-13-26(24)32(19)20(2)33)21-8-10-22(11-9-21)28(34)31-15-5-6-16-31;2-1-3/h3-4,7-14,18-19,25H,5-6,15-17H2,1-2H3,(H,29,30);1H,(H,2,3)/t19-,25+;/m0./s1
• InChIKey: VWLKSCIXVBWXAE-SVZHALOMSA-N
• XLogP: 4.98
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 71468645) is formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2[C@H](Nc2ccccn2)C[C@@H]1C.O=CO.

What is the InChIKey of formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is VWLKSCIXVBWXAE-SVZHALOMSA-N. The full InChI is InChI=1S/C28H30N4O2.CH2O2/c1-19-17-25(30-27-7-3-4-14-29-27)24-18-23(12-13-26(24)32(19)20(2)33)21-8-10-22(11-9-21)28(34)31-15-5-6-16-31;2-1-3/h3-4,7-14,18-19,25H,5-6,15-17H2,1-2H3,(H,29,30);1H,(H,2,3)/t19-,25+;/m0./s1.

What are the key properties of formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 500.60 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 71468645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).