[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

C36H40ClN3O5 — CID 146242332

IUPAC[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESC=CC(=O)N1CC(CN2C(=O)C(C3CCN(C)CC3)Oc3cc(-c4cc(OC(=O)C(C)(C)C)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C36H40ClN3O5/c1-6-32(41)39-19-22(20-39)21-40-30-18-29(37)28(17-31(30)45-33(34(40)42)23-11-13-38(5)14-12-23)27-16-25(44-35(43)36(2,3)4)15-24-9-7-8-10-26(24)27/h6-10,15-18,22-23,33H,1,11-14,19-21H2,2-5H3
InChIKeyXIXFMTPVTKCNQC-UHFFFAOYSA-N
MW630.19 g/mol
LogP6.19
Rot. Bonds6

About [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 146242332) has the molecular formula C36H40ClN3O5 and a molecular weight of 630.19 g/mol. Its IUPAC name is [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID146242332
Molecular FormulaC36H40ClN3O5
Molecular Weight630.19 g/mol
Exact Mass629.27
IUPAC Name[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESC=CC(=O)N1CC(CN2C(=O)C(C3CCN(C)CC3)Oc3cc(-c4cc(OC(=O)C(C)(C)C)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C36H40ClN3O5/c1-6-32(41)39-19-22(20-39)21-40-30-18-29(37)28(17-31(30)45-33(34(40)42)23-11-13-38(5)14-12-23)27-16-25(44-35(43)36(2,3)4)15-24-9-7-8-10-26(24)27/h6-10,15-18,22-23,33H,1,11-14,19-21H2,2-5H3
InChIKeyXIXFMTPVTKCNQC-UHFFFAOYSA-N
XLogP6.19
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.19
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (CID 146242332) is [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is C=CC(=O)N1CC(CN2C(=O)C(C3CCN(C)CC3)Oc3cc(-c4cc(OC(=O)C(C)(C)C)cc5ccccc45)c(Cl)cc32)C1.
What is the InChIKey of [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is XIXFMTPVTKCNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O5/c1-6-32(41)39-19-22(20-39)21-40-30-18-29(37)28(17-31(30)45-33(34(40)42)23-11-13-38(5)14-12-23)27-16-25(44-35(43)36(2,3)4)15-24-9-7-8-10-26(24)27/h6-10,15-18,22-23,33H,1,11-14,19-21H2,2-5H3.
What are the key properties of [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 630.19 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146242332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).