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

C27H33ClN4O5 — CID 67538034

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

methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate;hydrochloride (PubChem CID 67538034) has the molecular formula C27H33ClN4O5 and a molecular weight of 529.04 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;hydrochloride.

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;hydrochloride
• PubChem CID: 67538034
• Molecular Formula: C27H33ClN4O5
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.21
• IUPAC Name: methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate;hydrochloride
• SMILES: COC(=O)Nc1cccc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.Cl
• InChI: InChI=1S/C27H32N4O5.ClH/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);1H
• InChIKey: DCDQSHZLVPTVTH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	3.63
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;hydrochloride?

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;hydrochloride (CID 67538034) is methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate;hydrochloride.

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;hydrochloride?

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;hydrochloride is COC(=O)Nc1cccc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.Cl.

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;hydrochloride?

The InChIKey is DCDQSHZLVPTVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5.ClH/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);1H.

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;hydrochloride?

methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate;hydrochloride has a molecular weight of 529.04 g/mol, XLogP of 3.63, 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;hydrochloride is sourced from PubChem (CID 67538034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).