2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid

C30H36N4O8 — CID 87768541

About 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid (PubChem CID 87768541) has the molecular formula C30H36N4O8 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid
• PubChem CID: 87768541
• Molecular Formula: C30H36N4O8
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.25
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid
• SMILES: COc1cc(C(=O)N(C)OC)c2ccc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)O)CC3)c2c1
• InChI: InChI=1S/C30H36N4O8/c1-31(40-3)29(36)24-17-22(39-2)18-25-23(24)5-7-28(35)33(25)13-12-32-10-8-21(9-11-32)34(30(37)38)19-20-4-6-26-27(16-20)42-15-14-41-26/h4-7,16-18,21H,8-15,19H2,1-3H3,(H,37,38)
• InChIKey: IBVWNRKZJSLMQY-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 123.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid (CID 87768541) is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid is COc1cc(C(=O)N(C)OC)c2ccc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)O)CC3)c2c1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid?

The InChIKey is IBVWNRKZJSLMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O8/c1-31(40-3)29(36)24-17-22(39-2)18-25-23(24)5-7-28(35)33(25)13-12-32-10-8-21(9-11-32)34(30(37)38)19-20-4-6-26-27(16-20)42-15-14-41-26/h4-7,16-18,21H,8-15,19H2,1-3H3,(H,37,38).

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid?

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 580.64 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-[7-methoxy-5-[methoxy(methyl)carbamoyl]-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 87768541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).