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

C30H37FN4O4 — CID 66962537

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

methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 66962537) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 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.

Molecular Properties

• Compound Name: methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
• PubChem CID: 66962537
• Molecular Formula: C30H37FN4O4
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.28
• IUPAC Name: methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
• SMILES: CCC(CC)n1cc(C(=O)N[C@H](Cc2cccnc2)C(=O)OC)c(=O)c2cc(F)c(NC3CCCCC3)cc21
• InChI: InChI=1S/C30H37FN4O4/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)/t26-/m1/s1
• InChIKey: RTCJORMSFUOGJB-AREMUKBSSA-N
• XLogP: 5.16
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.16
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?

The IUPAC name of methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 66962537) is methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate.

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?

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

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?

The InChIKey is RTCJORMSFUOGJB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37FN4O4/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)/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?

methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 536.65 g/mol, XLogP of 5.16, 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 is sourced from PubChem (CID 66962537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).