N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide

C28H26N6O5 — CID 98176218

IUPACN-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
SMILESCOc1cc(OC)cc(-c2nc(NC(=O)c3cccc(N4C(=O)N[C@@H]5C[C@]4(C)Oc4ccccc45)c3)n[nH]2)c1
InChIInChI=1S/C28H26N6O5/c1-28-15-22(21-9-4-5-10-23(21)39-28)29-27(36)34(28)18-8-6-7-16(11-18)25(35)31-26-30-24(32-33-26)17-12-19(37-2)14-20(13-17)38-3/h4-14,22H,15H2,1-3H3,(H,29,36)(H2,30,31,32,33,35)/t22-,28+/m1/s1
InChIKeyNBVSBXNEVIJXAG-DFHRPNOPSA-N
MW526.55 g/mol
LogP4.51
Rot. Bonds6

About N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide

N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide (PubChem CID 98176218) has the molecular formula C28H26N6O5 and a molecular weight of 526.55 g/mol. Its IUPAC name is N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
PubChem CID98176218
Molecular FormulaC28H26N6O5
Molecular Weight526.55 g/mol
Exact Mass526.20
IUPAC NameN-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
SMILESCOc1cc(OC)cc(-c2nc(NC(=O)c3cccc(N4C(=O)N[C@@H]5C[C@]4(C)Oc4ccccc45)c3)n[nH]2)c1
InChIInChI=1S/C28H26N6O5/c1-28-15-22(21-9-4-5-10-23(21)39-28)29-27(36)34(28)18-8-6-7-16(11-18)25(35)31-26-30-24(32-33-26)17-12-19(37-2)14-20(13-17)38-3/h4-14,22H,15H2,1-3H3,(H,29,36)(H2,30,31,32,33,35)/t22-,28+/m1/s1
InChIKeyNBVSBXNEVIJXAG-DFHRPNOPSA-N
XLogP4.51
TPSA130.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide with MolForge

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Related Compounds

N-(2-methoxyphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
CID 46251123
N-cyclopentyl-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
CID 40500897
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373
ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate
CID 46251126
10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 20851798
N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
CID 46251134
3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 15992364
methyl 10-(3-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 16823408
N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide
CID 98202141
(1S,9S)-10-(3-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6952219
methyl (1R,9S)-10-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168225
3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide
CID 46507617

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?
The IUPAC name of N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide (CID 98176218) is N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide.
What is the SMILES notation for N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?
The canonical SMILES for N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide is COc1cc(OC)cc(-c2nc(NC(=O)c3cccc(N4C(=O)N[C@@H]5C[C@]4(C)Oc4ccccc45)c3)n[nH]2)c1.
What is the InChIKey of N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?
The InChIKey is NBVSBXNEVIJXAG-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H26N6O5/c1-28-15-22(21-9-4-5-10-23(21)39-28)29-27(36)34(28)18-8-6-7-16(11-18)25(35)31-26-30-24(32-33-26)17-12-19(37-2)14-20(13-17)38-3/h4-14,22H,15H2,1-3H3,(H,29,36)(H2,30,31,32,33,35)/t22-,28+/m1/s1.
What are the key properties of N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?
N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide has a molecular weight of 526.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-[(1R,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide is sourced from PubChem (CID 98176218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).