benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C28H34N2O6 — CID 178053709

IUPACbenzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=C=O)CC1(O)CCN(c2ccc3c(c2)OCCN3C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H34N2O6/c1-27(2,3)36-23(19-31)18-28(33)11-13-29(14-12-28)22-9-10-24-25(17-22)34-16-15-30(24)26(32)35-20-21-7-5-4-6-8-21/h4-10,17,33H,11-16,18,20H2,1-3H3
InChIKeyMYDWCMJEZKTXBQ-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.47
Rot. Bonds6

About benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 178053709) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID178053709
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Namebenzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=C=O)CC1(O)CCN(c2ccc3c(c2)OCCN3C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H34N2O6/c1-27(2,3)36-23(19-31)18-28(33)11-13-29(14-12-28)22-9-10-24-25(17-22)34-16-15-30(24)26(32)35-20-21-7-5-4-6-8-21/h4-10,17,33H,11-16,18,20H2,1-3H3
InChIKeyMYDWCMJEZKTXBQ-UHFFFAOYSA-N
XLogP4.47
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate 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

benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 178053667
benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060509
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 69056945
benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060080
benzyl 2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 176887420
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate
CID 172799527
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
CID 130451103

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 178053709) is benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=C=O)CC1(O)CCN(c2ccc3c(c2)OCCN3C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is MYDWCMJEZKTXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-27(2,3)36-23(19-31)18-28(33)11-13-29(14-12-28)22-9-10-24-25(17-22)34-16-15-30(24)26(32)35-20-21-7-5-4-6-8-21/h4-10,17,33H,11-16,18,20H2,1-3H3.
What are the key properties of benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 178053709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).