N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide

C32H39N3O4 — CID 91146971

About N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide

N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide (PubChem CID 91146971) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide
• PubChem CID: 91146971
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCNCC2NC(=O)c2ccc3c(c2)NCCC3)cc1
• InChI: InChI=1S/C32H39N3O4/c1-37-31-8-3-2-6-26(31)22-38-18-5-19-39-27-13-11-23(12-14-27)28-15-17-33-21-30(28)35-32(36)25-10-9-24-7-4-16-34-29(24)20-25/h2-3,6,8-14,20,28,30,33-34H,4-5,7,15-19,21-22H2,1H3,(H,35,36)
• InChIKey: VFMAUBBJPKBXNZ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 80.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide?

The IUPAC name of N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide (CID 91146971) is N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide.

What is the SMILES notation for N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide?

The canonical SMILES for N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide is COc1ccccc1COCCCOc1ccc(C2CCNCC2NC(=O)c2ccc3c(c2)NCCC3)cc1.

What is the InChIKey of N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide?

The InChIKey is VFMAUBBJPKBXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-37-31-8-3-2-6-26(31)22-38-18-5-19-39-27-13-11-23(12-14-27)28-15-17-33-21-30(28)35-32(36)25-10-9-24-7-4-16-34-29(24)20-25/h2-3,6,8-14,20,28,30,33-34H,4-5,7,15-19,21-22H2,1H3,(H,35,36).

What are the key properties of N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide?

N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide has a molecular weight of 529.68 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]-1,2,3,4-tetrahydroquinoline-7-carboxamide is sourced from PubChem (CID 91146971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).