N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C30H33F2N3O3 — CID 75603622

About N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 75603622) has the molecular formula C30H33F2N3O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• PubChem CID: 75603622
• Molecular Formula: C30H33F2N3O3
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)C2CNCCC23OCc2cc(F)c(F)cc23)C2CC2)c2ccccc2n1
• InChI: InChI=1S/C30H33F2N3O3/c1-37-12-4-5-21-13-19(23-6-2-3-7-28(23)34-21)17-35(22-8-9-22)29(36)25-16-33-11-10-30(25)24-15-27(32)26(31)14-20(24)18-38-30/h2-3,6-7,13-15,22,25,33H,4-5,8-12,16-18H2,1H3
• InChIKey: ZYPSFPPMQCZHQZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The IUPAC name of N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 75603622) is N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

What is the SMILES notation for N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The canonical SMILES for N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cc(CN(C(=O)C2CNCCC23OCc2cc(F)c(F)cc23)C2CC2)c2ccccc2n1.

What is the InChIKey of N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The InChIKey is ZYPSFPPMQCZHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O3/c1-37-12-4-5-21-13-19(23-6-2-3-7-28(23)34-21)17-35(22-8-9-22)29(36)25-16-33-11-10-30(25)24-15-27(32)26(31)14-20(24)18-38-30/h2-3,6-7,13-15,22,25,33H,4-5,8-12,16-18H2,1H3.

What are the key properties of N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 75603622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).