N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide

C30H33N3O5 — CID 91268263

About N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide

N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide (PubChem CID 91268263) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide
• PubChem CID: 91268263
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide
• SMILES: COc1cc(C(=O)N(C[C@@H]2CCCN2C2CCC2)C(=O)c2ccc3ccccc3n2)cc2c1OC(C)(C)O2
• InChI: InChI=1S/C30H33N3O5/c1-30(2)37-26-17-20(16-25(36-3)27(26)38-30)28(34)33(18-22-11-7-15-32(22)21-9-6-10-21)29(35)24-14-13-19-8-4-5-12-23(19)31-24/h4-5,8,12-14,16-17,21-22H,6-7,9-11,15,18H2,1-3H3/t22-/m0/s1
• InChIKey: LUTLELJAXWKJNR-QFIPXVFZSA-N
• XLogP: 5.05
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide?

The IUPAC name of N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide (CID 91268263) is N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide.

What is the SMILES notation for N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide?

The canonical SMILES for N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide is COc1cc(C(=O)N(C[C@@H]2CCCN2C2CCC2)C(=O)c2ccc3ccccc3n2)cc2c1OC(C)(C)O2.

What is the InChIKey of N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide?

The InChIKey is LUTLELJAXWKJNR-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-30(2)37-26-17-20(16-25(36-3)27(26)38-30)28(34)33(18-22-11-7-15-32(22)21-9-6-10-21)29(35)24-14-13-19-8-4-5-12-23(19)31-24/h4-5,8,12-14,16-17,21-22H,6-7,9-11,15,18H2,1-3H3/t22-/m0/s1.

What are the key properties of N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide?

N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide is sourced from PubChem (CID 91268263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).