methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate

C27H32N4O5 — CID 59398005

About methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate

methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate (PubChem CID 59398005) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate
• PubChem CID: 59398005
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate
• SMILES: COC(=O)Nc1cccc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C27H32N4O5/c1-34-27(33)29-22-3-2-4-23-21(22)6-8-26(32)31(23)14-13-30-11-9-20(10-12-30)28-18-19-5-7-24-25(17-19)36-16-15-35-24/h2-8,17,20,28H,9-16,18H2,1H3,(H,29,33)
• InChIKey: ZVLMULLNXZSOHS-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate (CID 59398005) is methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate is COC(=O)Nc1cccc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate?

The InChIKey is ZVLMULLNXZSOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-34-27(33)29-22-3-2-4-23-21(22)6-8-26(32)31(23)14-13-30-11-9-20(10-12-30)28-18-19-5-7-24-25(17-19)36-16-15-35-24/h2-8,17,20,28H,9-16,18H2,1H3,(H,29,33).

What are the key properties of methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate?

methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate has a molecular weight of 492.58 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate is sourced from PubChem (CID 59398005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).