(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide

C17H21N7O3 — CID 135376527

IUPAC(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
SMILESCN(N)/C(=N\O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H21N7O3/c1-21(18)16(20-26)15-14-12(8-19-22(14)2)13-9-23(15)17(25)24(13)27-10-11-6-4-3-5-7-11/h3-8,13,15,26H,9-10,18H2,1-2H3/b20-16-/t13-,15-/m0/s1
InChIKeyOGACLMIKBPYXGM-XPNVSNFHSA-N
MW371.40 g/mol
LogP0.98
Rot. Bonds4

About (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide

(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide (PubChem CID 135376527) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide.

Molecular Properties

Compound Name(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
PubChem CID135376527
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
SMILESCN(N)/C(=N\O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H21N7O3/c1-21(18)16(20-26)15-14-12(8-19-22(14)2)13-9-23(15)17(25)24(13)27-10-11-6-4-3-5-7-11/h3-8,13,15,26H,9-10,18H2,1-2H3/b20-16-/t13-,15-/m0/s1
InChIKeyOGACLMIKBPYXGM-XPNVSNFHSA-N
XLogP0.98
TPSA112.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide?
The IUPAC name of (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide (CID 135376527) is (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide.
What is the SMILES notation for (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide?
The canonical SMILES for (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide is CN(N)/C(=N\O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide?
The InChIKey is OGACLMIKBPYXGM-XPNVSNFHSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-21(18)16(20-26)15-14-12(8-19-22(14)2)13-9-23(15)17(25)24(13)27-10-11-6-4-3-5-7-11/h3-8,13,15,26H,9-10,18H2,1-2H3/b20-16-/t13-,15-/m0/s1.
What are the key properties of (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide?
(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide has a molecular weight of 371.40 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide is sourced from PubChem (CID 135376527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).