ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate

C34H44ClN3O7 — CID 177382722

IUPACethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)C1
InChIInChI=1S/C34H44ClN3O7/c1-6-44-33(42)23-10-9-15-36(20-23)31(41)21-37-16-17-45-32(25-11-7-8-12-28(25)43-5)26-18-24(35)13-14-27(26)38(22-34(2,3)4)30(40)19-29(37)39/h7-8,11-14,18,23,32H,6,9-10,15-17,19-22H2,1-5H3
InChIKeyDLAUNNLIHIBGLC-UHFFFAOYSA-N
MW642.19 g/mol
LogP4.87
Rot. Bonds7

About ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate (PubChem CID 177382722) has the molecular formula C34H44ClN3O7 and a molecular weight of 642.19 g/mol. Its IUPAC name is ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate
PubChem CID177382722
Molecular FormulaC34H44ClN3O7
Molecular Weight642.19 g/mol
Exact Mass641.29
IUPAC Nameethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)C1
InChIInChI=1S/C34H44ClN3O7/c1-6-44-33(42)23-10-9-15-36(20-23)31(41)21-37-16-17-45-32(25-11-7-8-12-28(25)43-5)26-18-24(35)13-14-27(26)38(22-34(2,3)4)30(40)19-29(37)39/h7-8,11-14,18,23,32H,6,9-10,15-17,19-22H2,1-5H3
InChIKeyDLAUNNLIHIBGLC-UHFFFAOYSA-N
XLogP4.87
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.19
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-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

1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 18619573
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 67762678
ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate
CID 53326299
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806
ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
CID 93319660
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 67661291
1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 70028830
7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
CID 67661167
ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6598694
ethyl 1-[2-(2,5-dimethoxy-4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 110769736
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one
CID 59025513

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate (CID 177382722) is ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CN2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)C1.
What is the InChIKey of ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is DLAUNNLIHIBGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN3O7/c1-6-44-33(42)23-10-9-15-36(20-23)31(41)21-37-16-17-45-32(25-11-7-8-12-28(25)43-5)26-18-24(35)13-14-27(26)38(22-34(2,3)4)30(40)19-29(37)39/h7-8,11-14,18,23,32H,6,9-10,15-17,19-22H2,1-5H3.
What are the key properties of ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 642.19 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 177382722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).