N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide

C31H28N2O5 — CID 3673230

About N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide

N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide (PubChem CID 3673230) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide
• PubChem CID: 3673230
• Molecular Formula: C31H28N2O5
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide
• SMILES: CCC(C(=O)Nc1ccc(-c2cc3c(o2)CCN(C(=O)c2ccc4c(c2)OCO4)C3)cc1)c1ccccc1
• InChI: InChI=1S/C31H28N2O5/c1-2-25(20-6-4-3-5-7-20)30(34)32-24-11-8-21(9-12-24)28-17-23-18-33(15-14-26(23)38-28)31(35)22-10-13-27-29(16-22)37-19-36-27/h3-13,16-17,25H,2,14-15,18-19H2,1H3,(H,32,34)
• InChIKey: YTQZMBOJLGDDHN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide?

The IUPAC name of N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide (CID 3673230) is N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide.

What is the SMILES notation for N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide?

The canonical SMILES for N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide is CCC(C(=O)Nc1ccc(-c2cc3c(o2)CCN(C(=O)c2ccc4c(c2)OCO4)C3)cc1)c1ccccc1.

What is the InChIKey of N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide?

The InChIKey is YTQZMBOJLGDDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-2-25(20-6-4-3-5-7-20)30(34)32-24-11-8-21(9-12-24)28-17-23-18-33(15-14-26(23)38-28)31(35)22-10-13-27-29(16-22)37-19-36-27/h3-13,16-17,25H,2,14-15,18-19H2,1H3,(H,32,34).

What are the key properties of N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide?

N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide has a molecular weight of 508.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 3673230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).