(1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide

C17H21N5O4 — CID 118778233

IUPAC(1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
SMILESCOc1ccc(NC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)c(OC)c1
InChIInChI=1S/C17H21N5O4/c1-24-12-3-4-13(15(7-12)25-2)19-17(23)21-6-5-14-16(9-21)26-10-11-8-18-20-22(11)14/h3-4,7-8,14,16H,5-6,9-10H2,1-2H3,(H,19,23)/t14-,16-/m0/s1
InChIKeyVSSQIAVEZKSAMI-HOCLYGCPSA-N
MW359.39 g/mol
LogP1.67
Rot. Bonds3

About (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide

(1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide (PubChem CID 118778233) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
PubChem CID118778233
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name(1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
SMILESCOc1ccc(NC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)c(OC)c1
InChIInChI=1S/C17H21N5O4/c1-24-12-3-4-13(15(7-12)25-2)19-17(23)21-6-5-14-16(9-21)26-10-11-8-18-20-22(11)14/h3-4,7-8,14,16H,5-6,9-10H2,1-2H3,(H,19,23)/t14-,16-/m0/s1
InChIKeyVSSQIAVEZKSAMI-HOCLYGCPSA-N
XLogP1.67
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide with MolForge

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Related Compounds

(3S)-N-(2,4-dimethoxyphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 125130524
N-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 71992851
(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118790241
(2R,6R)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587962
N-(2,4-dimethoxyphenyl)-4-thiophen-3-ylpiperidine-1-carboxamide
CID 90522522
N-(2,4-dimethoxyphenyl)-3-(2,5-dioxoimidazolidin-1-yl)pyrrolidine-1-carboxamide
CID 121160046
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)piperidine-1-carboxamide
CID 45245331
N-(2,4-dimethoxyphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
CID 45211600
N-(2,4-dimethoxyphenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carboxamide
CID 90495545
N-(2,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106186
1-N-(2,5-dimethoxyphenyl)piperidine-1,4-dicarboxamide
CID 3830798
N-(2,4-dimethoxyphenyl)-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112429

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide?
The IUPAC name of (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide (CID 118778233) is (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide.
What is the SMILES notation for (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide?
The canonical SMILES for (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide is COc1ccc(NC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)c(OC)c1.
What is the InChIKey of (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide?
The InChIKey is VSSQIAVEZKSAMI-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-24-12-3-4-13(15(7-12)25-2)19-17(23)21-6-5-14-16(9-21)26-10-11-8-18-20-22(11)14/h3-4,7-8,14,16H,5-6,9-10H2,1-2H3,(H,19,23)/t14-,16-/m0/s1.
What are the key properties of (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide?
(1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide is sourced from PubChem (CID 118778233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).