butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate

C40H50FN7O3 — CID 175804197

About butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate

butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate (PubChem CID 175804197) has the molecular formula C40H50FN7O3 and a molecular weight of 695.88 g/mol. Its IUPAC name is butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 175804197
• Molecular Formula: C40H50FN7O3
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.40
• IUPAC Name: butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate
• SMILES: CCCCOC(=O)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(CN(Cc2ccnc(C)c2)[C@H]2CCCN(c4ccc(C)nc4)C2)cn3C2CC2)C1
• InChI: InChI=1S/C40H50FN7O3/c1-4-5-17-51-40(50)44-31-13-16-46(25-31)38-20-37-35(19-36(38)41)39(49)30(24-48(37)32-10-11-32)23-47(22-29-12-14-42-28(3)18-29)34-7-6-15-45(26-34)33-9-8-27(2)43-21-33/h8-9,12,14,18-21,24,31-32,34H,4-7,10-11,13,15-17,22-23,25-26H2,1-3H3,(H,44,50)/t31-,34-/m0/s1
• InChIKey: PLUQUBGDYZAEHJ-VBTAUBHQSA-N
• XLogP: 6.66
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate (CID 175804197) is butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate is CCCCOC(=O)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(CN(Cc2ccnc(C)c2)[C@H]2CCCN(c4ccc(C)nc4)C2)cn3C2CC2)C1.

What is the InChIKey of butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is PLUQUBGDYZAEHJ-VBTAUBHQSA-N. The full InChI is InChI=1S/C40H50FN7O3/c1-4-5-17-51-40(50)44-31-13-16-46(25-31)38-20-37-35(19-36(38)41)39(49)30(24-48(37)32-10-11-32)23-47(22-29-12-14-42-28(3)18-29)34-7-6-15-45(26-34)33-9-8-27(2)43-21-33/h8-9,12,14,18-21,24,31-32,34H,4-7,10-11,13,15-17,22-23,25-26H2,1-3H3,(H,44,50)/t31-,34-/m0/s1.

What are the key properties of butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate?

butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 695.88 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175804197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).