6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one

C26H30N4O2 — CID 10048343

IUPAC6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C26H30N4O2/c1-19-8-10-21-22(27-19)6-4-7-24(21)30-15-13-29(14-16-30)12-3-2-5-20-9-11-25-23(17-20)28-26(31)18-32-25/h4,6-11,17H,2-3,5,12-16,18H2,1H3,(H,28,31)
InChIKeySUOVQWNJZQBPSQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.02
Rot. Bonds6

About 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one

6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10048343) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one
PubChem CID10048343
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C26H30N4O2/c1-19-8-10-21-22(27-19)6-4-7-24(21)30-15-13-29(14-16-30)12-3-2-5-20-9-11-25-23(17-20)28-26(31)18-32-25/h4,6-11,17H,2-3,5,12-16,18H2,1H3,(H,28,31)
InChIKeySUOVQWNJZQBPSQ-UHFFFAOYSA-N
XLogP4.02
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one (CID 10048343) is 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CCCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SUOVQWNJZQBPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-19-8-10-21-22(27-19)6-4-7-24(21)30-15-13-29(14-16-30)12-3-2-5-20-9-11-25-23(17-20)28-26(31)18-32-25/h4,6-11,17H,2-3,5,12-16,18H2,1H3,(H,28,31).
What are the key properties of 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one?
6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 430.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10048343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).