2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide

C19H23N7O4 — CID 135376681

IUPAC2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide
SMILESC/N=C(\NOCC(N)=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C19H23N7O4/c1-21-18(23-29-11-15(20)27)17-16-13(8-22-24(16)2)14-9-25(17)19(28)26(14)30-10-12-6-4-3-5-7-12/h3-8,14,17H,9-11H2,1-2H3,(H2,20,27)(H,21,23)/t14-,17-/m0/s1
InChIKeyWIUKEUCTGKKKHH-YOEHRIQHSA-N
MW413.44 g/mol
LogP0.42
Rot. Bonds7

About 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide

2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide (PubChem CID 135376681) has the molecular formula C19H23N7O4 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide.

Molecular Properties

Compound Name2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide
PubChem CID135376681
Molecular FormulaC19H23N7O4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide
SMILESC/N=C(\NOCC(N)=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C19H23N7O4/c1-21-18(23-29-11-15(20)27)17-16-13(8-22-24(16)2)14-9-25(17)19(28)26(14)30-10-12-6-4-3-5-7-12/h3-8,14,17H,9-11H2,1-2H3,(H2,20,27)(H,21,23)/t14-,17-/m0/s1
InChIKeyWIUKEUCTGKKKHH-YOEHRIQHSA-N
XLogP0.42
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide?
The IUPAC name of 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide (CID 135376681) is 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide.
What is the SMILES notation for 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide?
The canonical SMILES for 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide is C/N=C(\NOCC(N)=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide?
The InChIKey is WIUKEUCTGKKKHH-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H23N7O4/c1-21-18(23-29-11-15(20)27)17-16-13(8-22-24(16)2)14-9-25(17)19(28)26(14)30-10-12-6-4-3-5-7-12/h3-8,14,17H,9-11H2,1-2H3,(H2,20,27)(H,21,23)/t14-,17-/m0/s1.
What are the key properties of 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide?
2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide has a molecular weight of 413.44 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide is sourced from PubChem (CID 135376681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).