N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C28H31N3O6 — CID 42429857

About N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42429857) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42429857
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)c(N3CCOCC3)nc2c1
• InChI: InChI=1S/C28H31N3O6/c1-33-22-6-4-19-13-21(27(29-24(19)15-22)30-8-11-34-12-9-30)16-31(17-23-3-2-10-35-23)28(32)20-5-7-25-26(14-20)37-18-36-25/h4-7,13-15,23H,2-3,8-12,16-18H2,1H3/t23-/m0/s1
• InChIKey: XNXWQBJXNDHKGU-QHCPKHFHSA-N
• XLogP: 3.63
• TPSA: 82.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 42429857) is N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)c(N3CCOCC3)nc2c1.

What is the InChIKey of N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is XNXWQBJXNDHKGU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-33-22-6-4-19-13-21(27(29-24(19)15-22)30-8-11-34-12-9-30)16-31(17-23-3-2-10-35-23)28(32)20-5-7-25-26(14-20)37-18-36-25/h4-7,13-15,23H,2-3,8-12,16-18H2,1H3/t23-/m0/s1.

What are the key properties of N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42429857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).