methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride

C30H38ClFN4O4 — CID 66962536

About methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride

methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride (PubChem CID 66962536) has the molecular formula C30H38ClFN4O4 and a molecular weight of 573.11 g/mol. Its IUPAC name is methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride
• PubChem CID: 66962536
• Molecular Formula: C30H38ClFN4O4
• Molecular Weight: 573.11 g/mol
• Exact Mass: 572.26
• IUPAC Name: methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride
• SMILES: CCC(CC)n1cc(C(=O)N[C@H](Cc2cccnc2)C(=O)OC)c(=O)c2cc(F)c(NC3CCCCC3)cc21.Cl
• InChI: InChI=1S/C30H37FN4O4.ClH/c1-4-21(5-2)35-18-23(29(37)34-26(30(38)39-3)14-19-10-9-13-32-17-19)28(36)22-15-24(31)25(16-27(22)35)33-20-11-7-6-8-12-20;/h9-10,13,15-18,20-21,26,33H,4-8,11-12,14H2,1-3H3,(H,34,37);1H/t26-;/m1./s1
• InChIKey: DYSSXQFBHPBEFF-UFTMZEDQSA-N
• XLogP: 5.58
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.11
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride?

The IUPAC name of methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride (CID 66962536) is methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride.

What is the SMILES notation for methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride?

The canonical SMILES for methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride is CCC(CC)n1cc(C(=O)N[C@H](Cc2cccnc2)C(=O)OC)c(=O)c2cc(F)c(NC3CCCCC3)cc21.Cl.

What is the InChIKey of methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride?

The InChIKey is DYSSXQFBHPBEFF-UFTMZEDQSA-N. The full InChI is InChI=1S/C30H37FN4O4.ClH/c1-4-21(5-2)35-18-23(29(37)34-26(30(38)39-3)14-19-10-9-13-32-17-19)28(36)22-15-24(31)25(16-27(22)35)33-20-11-7-6-8-12-20;/h9-10,13,15-18,20-21,26,33H,4-8,11-12,14H2,1-3H3,(H,34,37);1H/t26-;/m1./s1.

What are the key properties of methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride?

methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride has a molecular weight of 573.11 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride is sourced from PubChem (CID 66962536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).