(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

C17H18N4O6 — CID 135376318

IUPAC(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(O)[C@@H]1c2c(cnn2CC(O)O)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H18N4O6/c22-13(23)8-20-14-11(6-18-20)12-7-19(15(14)16(24)25)17(26)21(12)27-9-10-4-2-1-3-5-10/h1-6,12-13,15,22-23H,7-9H2,(H,24,25)/t12-,15-/m0/s1
InChIKeyMGOMBCCSIJBXMA-WFASDCNBSA-N
MW374.35 g/mol
LogP0.24
Rot. Bonds6

About (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (PubChem CID 135376318) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
PubChem CID135376318
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(O)[C@@H]1c2c(cnn2CC(O)O)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H18N4O6/c22-13(23)8-20-14-11(6-18-20)12-7-19(15(14)16(24)25)17(26)21(12)27-9-10-4-2-1-3-5-10/h1-6,12-13,15,22-23H,7-9H2,(H,24,25)/t12-,15-/m0/s1
InChIKeyMGOMBCCSIJBXMA-WFASDCNBSA-N
XLogP0.24
TPSA128.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376539
(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 68929511
(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 135207310
9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149495
4-ethenyl-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69147604
(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
(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149559
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
(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 87715162
10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69149591
methyl (1S)-9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 68929948
11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
CID 69372660

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The IUPAC name of (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (CID 135376318) is (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.
What is the SMILES notation for (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The canonical SMILES for (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is O=C(O)[C@@H]1c2c(cnn2CC(O)O)[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The InChIKey is MGOMBCCSIJBXMA-WFASDCNBSA-N. The full InChI is InChI=1S/C17H18N4O6/c22-13(23)8-20-14-11(6-18-20)12-7-19(15(14)16(24)25)17(26)21(12)27-9-10-4-2-1-3-5-10/h1-6,12-13,15,22-23H,7-9H2,(H,24,25)/t12-,15-/m0/s1.
What are the key properties of (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is sourced from PubChem (CID 135376318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).