(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C24H24N4O3 — CID 110196722

IUPAC(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCOc1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccccc4)nc2C3)c(OC)c1
InChIInChI=1S/C24H24N4O3/c1-30-17-9-10-19(22(13-17)31-2)27-24(29)28-16-8-11-21(28)18-14-25-23(26-20(18)12-16)15-6-4-3-5-7-15/h3-7,9-10,13-14,16,21H,8,11-12H2,1-2H3,(H,27,29)/t16-,21+/m0/s1
InChIKeyJBBLBZQCEPRZEH-HRAATJIYSA-N
MW416.48 g/mol
LogP4.45
Rot. Bonds4

About (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 110196722) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID110196722
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCOc1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccccc4)nc2C3)c(OC)c1
InChIInChI=1S/C24H24N4O3/c1-30-17-9-10-19(22(13-17)31-2)27-24(29)28-16-8-11-21(28)18-14-25-23(26-20(18)12-16)15-6-4-3-5-7-15/h3-7,9-10,13-14,16,21H,8,11-12H2,1-2H3,(H,27,29)/t16-,21+/m0/s1
InChIKeyJBBLBZQCEPRZEH-HRAATJIYSA-N
XLogP4.45
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide with MolForge

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Related Compounds

(1R,9S)-N-(4-methoxy-2-methylphenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196663
(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196669
12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156609976
(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196732
N-(2,4-dimethoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 4665590
(2S)-N-(2,4-dimethoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 7216498
N-(2,4-dimethoxyphenyl)-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116413
N-(2,4-dimethoxyphenyl)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121195642
6-(cyclopropylamino)-N-(2,4-dimethoxyphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112851800
N-(2,4-dimethoxyphenyl)-4-phenylbenzamide
CID 602380
N-(5-chloro-2,4-dimethoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53147237
N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide
CID 46107558

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 110196722) is (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is COc1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccccc4)nc2C3)c(OC)c1.
What is the InChIKey of (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is JBBLBZQCEPRZEH-HRAATJIYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-30-17-9-10-19(22(13-17)31-2)27-24(29)28-16-8-11-21(28)18-14-25-23(26-20(18)12-16)15-6-4-3-5-7-15/h3-7,9-10,13-14,16,21H,8,11-12H2,1-2H3,(H,27,29)/t16-,21+/m0/s1.
What are the key properties of (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 110196722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).