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

C11H15N7O4 — CID 135376688

IUPAC[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate
SMILESC/N=C(\NOC(N)=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C11H15N7O4/c1-13-9(15-22-10(12)19)8-7-5(3-14-16(7)2)6-4-17(8)11(20)18(6)21/h3,6,8,21H,4H2,1-2H3,(H2,12,19)(H,13,15)/t6-,8-/m0/s1
InChIKeySFOIVKGXSGEMLJ-XPUUQOCRSA-N
MW309.29 g/mol
LogP-0.73
Rot. Bonds1

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

[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate (PubChem CID 135376688) has the molecular formula C11H15N7O4 and a molecular weight of 309.29 g/mol. Its IUPAC name is [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate.

Molecular Properties

Compound Name[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate
PubChem CID135376688
Molecular FormulaC11H15N7O4
Molecular Weight309.29 g/mol
Exact Mass309.12
IUPAC Name[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate
SMILESC/N=C(\NOC(N)=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C11H15N7O4/c1-13-9(15-22-10(12)19)8-7-5(3-14-16(7)2)6-4-17(8)11(20)18(6)21/h3,6,8,21H,4H2,1-2H3,(H2,12,19)(H,13,15)/t6-,8-/m0/s1
InChIKeySFOIVKGXSGEMLJ-XPUUQOCRSA-N
XLogP-0.73
TPSA138.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate
CID 146626039
[(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate
CID 154629268
[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate
CID 146585797
sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 153408303
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
1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione
CID 158812050
methyl (1R,7S)-5-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 68930850
bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135376195
(1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
CID 146626466
[(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 78426450
[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 90422623
[7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 123419434

Frequently Asked Questions

What is the IUPAC name of [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate?
The IUPAC name of [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate (CID 135376688) is [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate.
What is the SMILES notation for [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate?
The canonical SMILES for [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate is C/N=C(\NOC(N)=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2O.
What is the InChIKey of [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate?
The InChIKey is SFOIVKGXSGEMLJ-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H15N7O4/c1-13-9(15-22-10(12)19)8-7-5(3-14-16(7)2)6-4-17(8)11(20)18(6)21/h3,6,8,21H,4H2,1-2H3,(H2,12,19)(H,13,15)/t6-,8-/m0/s1.
What are the key properties of [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate?
[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate has a molecular weight of 309.29 g/mol, XLogP of -0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino] carbamate is sourced from PubChem (CID 135376688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).