N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide

C22H18N6O2 — CID 54181031

IUPACN-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide
SMILESNc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cnccn1)C(=O)N3CC2
InChIInChI=1S/C22H18N6O2/c23-15-10-14-6-9-28-19(14)16(11-15)18(13-4-2-1-3-5-13)26-20(22(28)30)27-21(29)17-12-24-7-8-25-17/h1-5,7-8,10-12,20H,6,9,23H2,(H,27,29)/t20-/m0/s1
InChIKeyPBUMJMFCLFJDOF-FQEVSTJZSA-N
MW398.43 g/mol
LogP1.55
Rot. Bonds3

About N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide

N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide (PubChem CID 54181031) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide
PubChem CID54181031
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC NameN-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide
SMILESNc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cnccn1)C(=O)N3CC2
InChIInChI=1S/C22H18N6O2/c23-15-10-14-6-9-28-19(14)16(11-15)18(13-4-2-1-3-5-13)26-20(22(28)30)27-21(29)17-12-24-7-8-25-17/h1-5,7-8,10-12,20H,6,9,23H2,(H,27,29)/t20-/m0/s1
InChIKeyPBUMJMFCLFJDOF-FQEVSTJZSA-N
XLogP1.55
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)piperazine-2-carboxamide
CID 10111845
6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 21201461
4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-5-chloro-2-methoxybenzamide
CID 15384036
2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 11069607
4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 10648358
2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate
CID 18714939
N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)-6,7-dihydro-1H-indole-2-carboxamide
CID 142975076
(11R)-11-amino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 10084879
N-[(11R)-3-hydroxy-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide
CID 10295152
6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 21201456
N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]pyrazine-2-carboxamide
CID 91904766
(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl) N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]carbamate
CID 70109109

Frequently Asked Questions

What is the IUPAC name of N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide (CID 54181031) is N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide is Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cnccn1)C(=O)N3CC2.
What is the InChIKey of N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide?
The InChIKey is PBUMJMFCLFJDOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18N6O2/c23-15-10-14-6-9-28-19(14)16(11-15)18(13-4-2-1-3-5-13)26-20(22(28)30)27-21(29)17-12-24-7-8-25-17/h1-5,7-8,10-12,20H,6,9,23H2,(H,27,29)/t20-/m0/s1.
What are the key properties of N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide?
N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 54181031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).