methyl N-[2-[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]oxyethyl]carbamate

C35H41FN6O4 — CID 175855487

About methyl N-[2-[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]oxyethyl]carbamate

methyl N-[2-[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]oxyethyl]carbamate (PubChem CID 175855487) has the molecular formula C35H41FN6O4 and a molecular weight of 628.75 g/mol. Its IUPAC name is methyl N-[2-[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]oxyethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[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]oxyethyl]carbamate
• PubChem CID: 175855487
• Molecular Formula: C35H41FN6O4
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.32
• IUPAC Name: methyl N-[2-[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]oxyethyl]carbamate
• SMILES: COC(=O)NCCOc1cc2c(cc1F)c(=O)c(CN(Cc1ccnc(C)c1)[C@H]1CCCN(c3ccc(C)nc3)C1)cn2C1CC1
• InChI: InChI=1S/C35H41FN6O4/c1-23-6-7-28(18-39-23)40-13-4-5-29(22-40)41(19-25-10-11-37-24(2)15-25)20-26-21-42(27-8-9-27)32-17-33(31(36)16-30(32)34(26)43)46-14-12-38-35(44)45-3/h6-7,10-11,15-18,21,27,29H,4-5,8-9,12-14,19-20,22H2,1-3H3,(H,38,44)/t29-/m0/s1
• InChIKey: BEZABOYQGSANRR-LJAQVGFWSA-N
• XLogP: 5.29
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	5.29
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 methyl N-[2-[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]oxyethyl]carbamate?

The IUPAC name of methyl N-[2-[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]oxyethyl]carbamate (CID 175855487) is methyl N-[2-[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]oxyethyl]carbamate.

What is the SMILES notation for methyl N-[2-[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]oxyethyl]carbamate?

The canonical SMILES for methyl N-[2-[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]oxyethyl]carbamate is COC(=O)NCCOc1cc2c(cc1F)c(=O)c(CN(Cc1ccnc(C)c1)[C@H]1CCCN(c3ccc(C)nc3)C1)cn2C1CC1.

What is the InChIKey of methyl N-[2-[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]oxyethyl]carbamate?

The InChIKey is BEZABOYQGSANRR-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H41FN6O4/c1-23-6-7-28(18-39-23)40-13-4-5-29(22-40)41(19-25-10-11-37-24(2)15-25)20-26-21-42(27-8-9-27)32-17-33(31(36)16-30(32)34(26)43)46-14-12-38-35(44)45-3/h6-7,10-11,15-18,21,27,29H,4-5,8-9,12-14,19-20,22H2,1-3H3,(H,38,44)/t29-/m0/s1.

What are the key properties of methyl N-[2-[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]oxyethyl]carbamate?

methyl N-[2-[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]oxyethyl]carbamate has a molecular weight of 628.75 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[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]oxyethyl]carbamate is sourced from PubChem (CID 175855487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).