methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate

C20H17N5O4 — CID 53172320

IUPACmethyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)cc1
InChIInChI=1S/C20H17N5O4/c1-12-10-16-19(27)24(15-4-3-9-21-18(15)25(16)23-12)11-17(26)22-14-7-5-13(6-8-14)20(28)29-2/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyKNHITFCKPKLNBL-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.78
Rot. Bonds4

About methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate

methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate (PubChem CID 53172320) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate
PubChem CID53172320
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Namemethyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)cc1
InChIInChI=1S/C20H17N5O4/c1-12-10-16-19(27)24(15-4-3-9-21-18(15)25(16)23-12)11-17(26)22-14-7-5-13(6-8-14)20(28)29-2/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyKNHITFCKPKLNBL-UHFFFAOYSA-N
XLogP1.78
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 53172386
methyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 26098218
methyl 4-[[2-(2-methyl-6-oxo-1-pyridinyl)acetyl]amino]benzoate
CID 75366166
methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
CID 22423105
methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate
CID 163322958
2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 53172394
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53172395
2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2,4-difluorophenyl)acetamide
CID 53172348
methyl 4-[[2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 23410019
2-[4-(furan-2-yl)-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53172416
N-[(4-methoxyphenyl)methyl]-2-(7-oxo-4-thiophen-2-yl-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 53172407

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate (CID 53172320) is methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)cc1.
What is the InChIKey of methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate?
The InChIKey is KNHITFCKPKLNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-12-10-16-19(27)24(15-4-3-9-21-18(15)25(16)23-12)11-17(26)22-14-7-5-13(6-8-14)20(28)29-2/h3-10H,11H2,1-2H3,(H,22,26).
What are the key properties of methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate?
methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate has a molecular weight of 391.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-methyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetyl]amino]benzoate is sourced from PubChem (CID 53172320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).