N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide

C29H32N4O4 — CID 71234531

About N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide

N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide (PubChem CID 71234531) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide
• PubChem CID: 71234531
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)N3CCC4(COC4)C3)cc2NC(=O)c2ccco2)CC1
• InChI: InChI=1S/C29H32N4O4/c1-21-5-2-3-6-24(21)31-12-14-32(15-13-31)25-9-8-22(17-23(25)30-27(34)26-7-4-16-37-26)28(35)33-11-10-29(18-33)19-36-20-29/h2-9,16-17H,10-15,18-20H2,1H3,(H,30,34)
• InChIKey: HHJJEDHJOUKYGN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide?

The IUPAC name of N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide (CID 71234531) is N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)N3CCC4(COC4)C3)cc2NC(=O)c2ccco2)CC1.

What is the InChIKey of N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide?

The InChIKey is HHJJEDHJOUKYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-21-5-2-3-6-24(21)31-12-14-32(15-13-31)25-9-8-22(17-23(25)30-27(34)26-7-4-16-37-26)28(35)33-11-10-29(18-33)19-36-20-29/h2-9,16-17H,10-15,18-20H2,1H3,(H,30,34).

What are the key properties of N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide?

N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 71234531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).