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

C22H19N5O4 — CID 53172397

IUPACN-(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
SMILESO=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N5O4/c28-20(24-10-13-3-6-18-19(8-13)31-12-30-18)11-26-16-2-1-7-23-21(16)27-17(22(26)29)9-15(25-27)14-4-5-14/h1-3,6-9,14H,4-5,10-12H2,(H,24,28)
InChIKeyMUFSHNVOHKSZRH-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.97
Rot. Bonds5

About 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

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 (PubChem CID 53172397) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53172397
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-(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
SMILESO=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N5O4/c28-20(24-10-13-3-6-18-19(8-13)31-12-30-18)11-26-16-2-1-7-23-21(16)27-17(22(26)29)9-15(25-27)14-4-5-14/h1-3,6-9,14H,4-5,10-12H2,(H,24,28)
InChIKeyMUFSHNVOHKSZRH-UHFFFAOYSA-N
XLogP1.97
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-[(3-methoxyphenyl)methyl]acetamide
CID 53172395
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
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-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-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyclopropylbenzimidazol-1-yl)acetamide
CID 71899076
N-(1,3-benzodioxol-5-ylmethyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240654
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-pyridin-3-ylbenzimidazol-1-yl)acetamide
CID 30867751
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 30607406
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 166602131
2-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]acetamide
CID 91818484
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)acetamide
CID 22553096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is MUFSHNVOHKSZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c28-20(24-10-13-3-6-18-19(8-13)31-12-30-18)11-26-16-2-1-7-23-21(16)27-17(22(26)29)9-15(25-27)14-4-5-14/h1-3,6-9,14H,4-5,10-12H2,(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 417.43 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53172397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).