ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate

C36H41N3O4 — CID 69404873

IUPACethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N2C(=O)N(C(C)C)N=C(C3CCCCC3)c3cc(OCc4ccccc4)c(C)cc32)cc1
InChIInChI=1S/C36H41N3O4/c1-5-42-34(40)21-18-27-16-19-30(20-17-27)38-32-22-26(4)33(43-24-28-12-8-6-9-13-28)23-31(32)35(29-14-10-7-11-15-29)37-39(25(2)3)36(38)41/h6,8-9,12-13,16-23,25,29H,5,7,10-11,14-15,24H2,1-4H3
InChIKeySETRQZSGTFQESJ-UHFFFAOYSA-N
MW579.74 g/mol
LogP8.42
Rot. Bonds9

About ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate

ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate (PubChem CID 69404873) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate
PubChem CID69404873
Molecular FormulaC36H41N3O4
Molecular Weight579.74 g/mol
Exact Mass579.31
IUPAC Nameethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N2C(=O)N(C(C)C)N=C(C3CCCCC3)c3cc(OCc4ccccc4)c(C)cc32)cc1
InChIInChI=1S/C36H41N3O4/c1-5-42-34(40)21-18-27-16-19-30(20-17-27)38-32-22-26(4)33(43-24-28-12-8-6-9-13-28)23-31(32)35(29-14-10-7-11-15-29)37-39(25(2)3)36(38)41/h6,8-9,12-13,16-23,25,29H,5,7,10-11,14-15,24H2,1-4H3
InChIKeySETRQZSGTFQESJ-UHFFFAOYSA-N
XLogP8.42
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate 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

ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl 3-[4-[(2-phenylmethoxyphenyl)methyl]phenyl]prop-2-enoate
CID 91099844
benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate
CID 174740331
ethyl 3-[4-(cyclohexylmethoxy)-3-phenylphenyl]prop-2-enoate
CID 142646014
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
CID 69408036
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide
CID 69388837
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 67044953

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate (CID 69404873) is ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(N2C(=O)N(C(C)C)N=C(C3CCCCC3)c3cc(OCc4ccccc4)c(C)cc32)cc1.
What is the InChIKey of ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate?
The InChIKey is SETRQZSGTFQESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-5-42-34(40)21-18-27-16-19-30(20-17-27)38-32-22-26(4)33(43-24-28-12-8-6-9-13-28)23-31(32)35(29-14-10-7-11-15-29)37-39(25(2)3)36(38)41/h6,8-9,12-13,16-23,25,29H,5,7,10-11,14-15,24H2,1-4H3.
What are the key properties of ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate?
ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate has a molecular weight of 579.74 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 69404873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).