(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide

C29H33N3O6 — CID 42460475

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide (PubChem CID 42460475) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide
• PubChem CID: 42460475
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide
• SMILES: COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]3CCCO3)cc12
• InChI: InChI=1S/C29H33N3O6/c1-34-22-9-10-24(35-2)27-21(22)15-20(28(30-27)31-11-3-4-12-31)17-32(29(33)25-6-5-13-36-25)16-19-7-8-23-26(14-19)38-18-37-23/h7-10,14-15,25H,3-6,11-13,16-18H2,1-2H3/t25-/m0/s1
• InChIKey: AVMUVGGOGBZFTC-VWLOTQADSA-N
• XLogP: 4.29
• TPSA: 82.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide (CID 42460475) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide is COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]3CCCO3)cc12.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide?

The InChIKey is AVMUVGGOGBZFTC-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-34-22-9-10-24(35-2)27-21(22)15-20(28(30-27)31-11-3-4-12-31)17-32(29(33)25-6-5-13-36-25)16-19-7-8-23-26(14-19)38-18-37-23/h7-10,14-15,25H,3-6,11-13,16-18H2,1-2H3/t25-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide?

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 42460475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).