[2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid

C34H44N4O7 — CID 67540640

About [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid

[2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (PubChem CID 67540640) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid.

Molecular Properties

• Compound Name: [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
• PubChem CID: 67540640
• Molecular Formula: C34H44N4O7
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.32
• IUPAC Name: [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
• SMILES: COc1ccc2c(C(=O)N(C)C)cc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)O)CC3C(C)(C)C)c2c1
• InChI: InChI=1S/C34H44N4O7/c1-34(2,3)30-18-23(38(33(41)42)21-22-7-10-28-29(17-22)45-16-15-44-28)11-12-36(30)13-14-37-27-19-24(43-6)8-9-25(27)26(20-31(37)39)32(40)35(4)5/h7-10,17,19-20,23,30H,11-16,18,21H2,1-6H3,(H,41,42)
• InChIKey: JKDJABCFAYHJBJ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 113.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?

The IUPAC name of [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (CID 67540640) is [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid.

What is the SMILES notation for [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?

The canonical SMILES for [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid is COc1ccc2c(C(=O)N(C)C)cc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)O)CC3C(C)(C)C)c2c1.

What is the InChIKey of [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?

The InChIKey is JKDJABCFAYHJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-34(2,3)30-18-23(38(33(41)42)21-22-7-10-28-29(17-22)45-16-15-44-28)11-12-36(30)13-14-37-27-19-24(43-6)8-9-25(27)26(20-31(37)39)32(40)35(4)5/h7-10,17,19-20,23,30H,11-16,18,21H2,1-6H3,(H,41,42).

What are the key properties of [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?

[2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid has a molecular weight of 620.75 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-1-[2-[4-(dimethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid is sourced from PubChem (CID 67540640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).