(13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide

C21H19N7O2 — CID 130338866

IUPAC(13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ncc(C(=O)Nc4cnn(Cc5ccccc5)c4)nc3n21
InChIInChI=1S/C21H19N7O2/c1-13-8-23-21(30)18-7-16-19(28(13)18)26-17(10-22-16)20(29)25-15-9-24-27(12-15)11-14-5-3-2-4-6-14/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,30)(H,25,29)/t13-/m1/s1
InChIKeyIKDCHKIPAVFVOH-CYBMUJFWSA-N
MW401.43 g/mol
LogP2.23
Rot. Bonds4

About (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide

(13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide (PubChem CID 130338866) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name(13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide
PubChem CID130338866
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name(13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ncc(C(=O)Nc4cnn(Cc5ccccc5)c4)nc3n21
InChIInChI=1S/C21H19N7O2/c1-13-8-23-21(30)18-7-16-19(28(13)18)26-17(10-22-16)20(29)25-15-9-24-27(12-15)11-14-5-3-2-4-6-14/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,30)(H,25,29)/t13-/m1/s1
InChIKeyIKDCHKIPAVFVOH-CYBMUJFWSA-N
XLogP2.23
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 75982905
(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 130338870
(12S,13R)-N-(1-benzylpyrazol-4-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 67238926
1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide
CID 145352880
N-(1-benzylpyrazol-4-yl)-13,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 130338891
1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide
CID 130338876
bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride
CID 158731702
(13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 172610746
N-(2-carbamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 130361739
N-(1-benzylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 63006125
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
N-(1-benzylpyrazol-4-yl)-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 134701053

Frequently Asked Questions

What is the IUPAC name of (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide?
The IUPAC name of (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide (CID 130338866) is (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide.
What is the SMILES notation for (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide?
The canonical SMILES for (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide is C[C@@H]1CNC(=O)c2cc3ncc(C(=O)Nc4cnn(Cc5ccccc5)c4)nc3n21.
What is the InChIKey of (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide?
The InChIKey is IKDCHKIPAVFVOH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-13-8-23-21(30)18-7-16-19(28(13)18)26-17(10-22-16)20(29)25-15-9-24-27(12-15)11-14-5-3-2-4-6-14/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,30)(H,25,29)/t13-/m1/s1.
What are the key properties of (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide?
(13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide is sourced from PubChem (CID 130338866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).