(1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C25H26N4O4 — CID 125428715

IUPAC(1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCn1c(C(=O)NCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)cc2ccccc21
InChIInChI=1S/C25H26N4O4/c1-25-14-17(16-8-4-6-10-20(16)33-25)21(22(26)30)24(32)29(25)12-11-27-23(31)19-13-15-7-3-5-9-18(15)28(19)2/h3-10,13,17,21H,11-12,14H2,1-2H3,(H2,26,30)(H,27,31)/t17-,21-,25+/m0/s1
InChIKeyWARFPDSHJCOUEX-SBJAYZTMSA-N
MW446.51 g/mol
LogP2.13
Rot. Bonds5

About (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 125428715) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID125428715
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCn1c(C(=O)NCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)cc2ccccc21
InChIInChI=1S/C25H26N4O4/c1-25-14-17(16-8-4-6-10-20(16)33-25)21(22(26)30)24(32)29(25)12-11-27-23(31)19-13-15-7-3-5-9-18(15)28(19)2/h3-10,13,17,21H,11-12,14H2,1-2H3,(H2,26,30)(H,27,31)/t17-,21-,25+/m0/s1
InChIKeyWARFPDSHJCOUEX-SBJAYZTMSA-N
XLogP2.13
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

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Related Compounds

(1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125431365
(1R,9S,12R)-10-(3-hydroxypropyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429223
(1R,9R,12R)-10-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125427921
(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125432036
(1R,9R,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429237
(1R,9S,12S)-10-(2-methoxyethyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 7263628
10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 128962649
10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 3240326
N-[3-(dimethylamino)propyl]-1-methylindole-2-carboxamide
CID 110468895
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
methyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 98118641
N-[(1-hydroxycyclobutyl)methyl]-1-methylindole-2-carboxamide
CID 111445687

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 125428715) is (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is Cn1c(C(=O)NCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)cc2ccccc21.
What is the InChIKey of (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is WARFPDSHJCOUEX-SBJAYZTMSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-25-14-17(16-8-4-6-10-20(16)33-25)21(22(26)30)24(32)29(25)12-11-27-23(31)19-13-15-7-3-5-9-18(15)28(19)2/h3-10,13,17,21H,11-12,14H2,1-2H3,(H2,26,30)(H,27,31)/t17-,21-,25+/m0/s1.
What are the key properties of (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 125428715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).