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

C22H21N5O3 — CID 53172395

IUPAC2-(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
SMILESCOc1cccc(CNC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1
InChIInChI=1S/C22H21N5O3/c1-30-16-5-2-4-14(10-16)12-24-20(28)13-26-18-6-3-9-23-21(18)27-19(22(26)29)11-17(25-27)15-7-8-15/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,24,28)
InChIKeyVHTOEGRRILBDLK-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.25
Rot. Bonds6

About 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

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 (PubChem CID 53172395) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID53172395
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-(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
SMILESCOc1cccc(CNC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1
InChIInChI=1S/C22H21N5O3/c1-30-16-5-2-4-14(10-16)12-24-20(28)13-26-18-6-3-9-23-21(18)27-19(22(26)29)11-17(25-27)15-7-8-15/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,24,28)
InChIKeyVHTOEGRRILBDLK-UHFFFAOYSA-N
XLogP2.25
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-(1,3-benzodioxol-5-ylmethyl)-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)acetamide
CID 53172397
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-phenylethyl)acetamide
CID 53172403
N-[(3-methoxyphenyl)methyl]-2-(7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 53149136
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
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53062953
2-[3-(4-methoxyphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 71841413
2-(1-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53061570
N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001112
N-[(3-methoxyphenyl)methyl]-2-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]acetamide
CID 51104314
2-(4-fluoropiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 171701324

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CNC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1.
What is the InChIKey of 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?
The InChIKey is VHTOEGRRILBDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-30-16-5-2-4-14(10-16)12-24-20(28)13-26-18-6-3-9-23-21(18)27-19(22(26)29)11-17(25-27)15-7-8-15/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 403.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53172395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).