1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide

C25H28N2O4 — CID 60612988

About 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 60612988) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 60612988
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide
• SMILES: CC1(C)CCC(NC(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)c2ccccc21
• InChI: InChI=1S/C25H28N2O4/c1-25(2)12-11-19(17-6-3-4-7-18(17)25)26-23(28)20-8-5-13-27(20)24(29)16-9-10-21-22(14-16)31-15-30-21/h3-4,6-7,9-10,14,19-20H,5,8,11-13,15H2,1-2H3,(H,26,28)
• InChIKey: KHYFKGDUTDKYJN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide (CID 60612988) is 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide is CC1(C)CCC(NC(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)c2ccccc21.

What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is KHYFKGDUTDKYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-25(2)12-11-19(17-6-3-4-7-18(17)25)26-23(28)20-8-5-13-27(20)24(29)16-9-10-21-22(14-16)31-15-30-21/h3-4,6-7,9-10,14,19-20H,5,8,11-13,15H2,1-2H3,(H,26,28).

What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide?

1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxole-5-carbonyl)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 60612988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).