2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one

C25H24N6O3 — CID 71516751

IUPAC2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one
SMILESCc1nc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc2c(=O)o1
InChIInChI=1S/C25H24N6O3/c1-17-27-23-14-19(6-9-22(23)25(33)34-17)3-2-18-10-12-30(13-11-18)24(32)15-20-4-7-21(8-5-20)31-16-26-28-29-31/h2-9,14,16,18H,10-13,15H2,1H3/b3-2+
InChIKeyDODONIILXZVDAG-NSCUHMNNSA-N
MW456.51 g/mol
LogP2.97
Rot. Bonds5

About 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one

2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one (PubChem CID 71516751) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one
PubChem CID71516751
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one
SMILESCc1nc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc2c(=O)o1
InChIInChI=1S/C25H24N6O3/c1-17-27-23-14-19(6-9-22(23)25(33)34-17)3-2-18-10-12-30(13-11-18)24(32)15-20-4-7-21(8-5-20)31-16-26-28-29-31/h2-9,14,16,18H,10-13,15H2,1H3/b3-2+
InChIKeyDODONIILXZVDAG-NSCUHMNNSA-N
XLogP2.97
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one
CID 140650573
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 119423814
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
1-[4-(3-methylphenoxy)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 70767696
1-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 86730459
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 120656068
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 120656067
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 55631974
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 78865874
N-benzyl-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidine-4-carboxamide
CID 78858542
(2S)-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 119366022

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one (CID 71516751) is 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one is Cc1nc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc2c(=O)o1.
What is the InChIKey of 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is DODONIILXZVDAG-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-17-27-23-14-19(6-9-22(23)25(33)34-17)3-2-18-10-12-30(13-11-18)24(32)15-20-4-7-21(8-5-20)31-16-26-28-29-31/h2-9,14,16,18H,10-13,15H2,1H3/b3-2+.
What are the key properties of 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one?
2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 456.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 71516751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).