(13R)-N-[1-[(4-aminophenyl)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

C22H21N7O2 — CID 130338820

IUPAC(13R)-N-[1-[(4-aminophenyl)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
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(N)cc5)c4)nc3n21
InChIInChI=1S/C22H21N7O2/c1-13-9-24-22(31)19-8-15-4-7-18(27-20(15)29(13)19)21(30)26-17-10-25-28(12-17)11-14-2-5-16(23)6-3-14/h2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,30)/t13-/m1/s1
InChIKeyIBOJVZMIACTCIV-CYBMUJFWSA-N
MW415.46 g/mol
LogP2.42
Rot. Bonds4

About (13R)-N-[1-[(4-aminophenyl)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

(13R)-N-[1-[(4-aminophenyl)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 (PubChem CID 130338820) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is (13R)-N-[1-[(4-aminophenyl)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.

Molecular Properties

Compound Name(13R)-N-[1-[(4-aminophenyl)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
PubChem CID130338820
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name(13R)-N-[1-[(4-aminophenyl)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
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(N)cc5)c4)nc3n21
InChIInChI=1S/C22H21N7O2/c1-13-9-24-22(31)19-8-15-4-7-18(27-20(15)29(13)19)21(30)26-17-10-25-28(12-17)11-14-2-5-16(23)6-3-14/h2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,30)/t13-/m1/s1
InChIKeyIBOJVZMIACTCIV-CYBMUJFWSA-N
XLogP2.42
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13R)-N-[1-[(4-aminophenyl)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?
The IUPAC name of (13R)-N-[1-[(4-aminophenyl)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 130338820) is (13R)-N-[1-[(4-aminophenyl)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.
What is the SMILES notation for (13R)-N-[1-[(4-aminophenyl)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?
The canonical SMILES for (13R)-N-[1-[(4-aminophenyl)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 is C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(N)cc5)c4)nc3n21.
What is the InChIKey of (13R)-N-[1-[(4-aminophenyl)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?
The InChIKey is IBOJVZMIACTCIV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-13-9-24-22(31)19-8-15-4-7-18(27-20(15)29(13)19)21(30)26-17-10-25-28(12-17)11-14-2-5-16(23)6-3-14/h2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,30)/t13-/m1/s1.
What are the key properties of (13R)-N-[1-[(4-aminophenyl)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?
(13R)-N-[1-[(4-aminophenyl)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 has a molecular weight of 415.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-N-[1-[(4-aminophenyl)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 is sourced from PubChem (CID 130338820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).