N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide

C22H23N5O3 — CID 15950670

IUPACN-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide
SMILESCCN1C(=O)N(c2cc(OC)cc(C(=O)NC3CC3)c2)Cc2cnc3[nH]ccc3c21
InChIInChI=1S/C22H23N5O3/c1-3-26-19-14(11-24-20-18(19)6-7-23-20)12-27(22(26)29)16-8-13(9-17(10-16)30-2)21(28)25-15-4-5-15/h6-11,15H,3-5,12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyHLMGELUVHLBXEJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.43
Rot. Bonds5

About N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide

N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide (PubChem CID 15950670) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide
PubChem CID15950670
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide
SMILESCCN1C(=O)N(c2cc(OC)cc(C(=O)NC3CC3)c2)Cc2cnc3[nH]ccc3c21
InChIInChI=1S/C22H23N5O3/c1-3-26-19-14(11-24-20-18(19)6-7-23-20)12-27(22(26)29)16-8-13(9-17(10-16)30-2)21(28)25-15-4-5-15/h6-11,15H,3-5,12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyHLMGELUVHLBXEJ-UHFFFAOYSA-N
XLogP3.43
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide?
The IUPAC name of N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide (CID 15950670) is N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide.
What is the SMILES notation for N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide?
The canonical SMILES for N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide is CCN1C(=O)N(c2cc(OC)cc(C(=O)NC3CC3)c2)Cc2cnc3[nH]ccc3c21.
What is the InChIKey of N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide?
The InChIKey is HLMGELUVHLBXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-3-26-19-14(11-24-20-18(19)6-7-23-20)12-27(22(26)29)16-8-13(9-17(10-16)30-2)21(28)25-15-4-5-15/h6-11,15H,3-5,12H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide?
N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide has a molecular weight of 405.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide is sourced from PubChem (CID 15950670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).