4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one

C26H30N4O5 — CID 52998609

IUPAC4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCOc1cccc(N2CCN(C(=O)CN3C(=O)COc4ccc(C(=O)N5CCCC5)cc43)CC2)c1
InChIInChI=1S/C26H30N4O5/c1-34-21-6-4-5-20(16-21)27-11-13-28(14-12-27)24(31)17-30-22-15-19(26(33)29-9-2-3-10-29)7-8-23(22)35-18-25(30)32/h4-8,15-16H,2-3,9-14,17-18H2,1H3
InChIKeyYGDMBYUMIGVCPG-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.01
Rot. Bonds5

About 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one

4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 52998609) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID52998609
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCOc1cccc(N2CCN(C(=O)CN3C(=O)COc4ccc(C(=O)N5CCCC5)cc43)CC2)c1
InChIInChI=1S/C26H30N4O5/c1-34-21-6-4-5-20(16-21)27-11-13-28(14-12-27)24(31)17-30-22-15-19(26(33)29-9-2-3-10-29)7-8-23(22)35-18-25(30)32/h4-8,15-16H,2-3,9-14,17-18H2,1H3
InChIKeyYGDMBYUMIGVCPG-UHFFFAOYSA-N
XLogP2.01
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835
N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46344147
1-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 22548627
4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012277
6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 53012453
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012382
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
N-benzyl-N-methyl-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 53012262
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one (CID 52998609) is 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one is COc1cccc(N2CCN(C(=O)CN3C(=O)COc4ccc(C(=O)N5CCCC5)cc43)CC2)c1.
What is the InChIKey of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is YGDMBYUMIGVCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-34-21-6-4-5-20(16-21)27-11-13-28(14-12-27)24(31)17-30-22-15-19(26(33)29-9-2-3-10-29)7-8-23(22)35-18-25(30)32/h4-8,15-16H,2-3,9-14,17-18H2,1H3.
What are the key properties of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 478.55 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 52998609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).