(1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

C22H24N2O7 — CID 68927732

IUPAC(1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESCOCCOCOc1ccc2c(c1)[C@H]1CN(C(=O)N1OCc1ccccc1)C2C(=O)O
InChIInChI=1S/C22H24N2O7/c1-28-9-10-29-14-30-16-7-8-17-18(11-16)19-12-23(20(17)21(25)26)22(27)24(19)31-13-15-5-3-2-4-6-15/h2-8,11,19-20H,9-10,12-14H2,1H3,(H,25,26)/t19-,20?/m1/s1
InChIKeyUOMIDLMGASGBSQ-FIWHBWSRSA-N
MW428.44 g/mol
LogP2.74
Rot. Bonds10

About (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

(1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (PubChem CID 68927732) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
PubChem CID68927732
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name(1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESCOCCOCOc1ccc2c(c1)[C@H]1CN(C(=O)N1OCc1ccccc1)C2C(=O)O
InChIInChI=1S/C22H24N2O7/c1-28-9-10-29-14-30-16-7-8-17-18(11-16)19-12-23(20(17)21(25)26)22(27)24(19)31-13-15-5-3-2-4-6-15/h2-8,11,19-20H,9-10,12-14H2,1H3,(H,25,26)/t19-,20?/m1/s1
InChIKeyUOMIDLMGASGBSQ-FIWHBWSRSA-N
XLogP2.74
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (1S,8R)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 68933505
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
(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
ethyl 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 68925938
ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
CID 69346418
tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate
CID 68930133
11-hydroxy-N-methoxy-4-(2-methoxyethoxymethoxy)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 87626671
(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
10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69372324
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The IUPAC name of (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (CID 68927732) is (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.
What is the SMILES notation for (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The canonical SMILES for (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is COCCOCOc1ccc2c(c1)[C@H]1CN(C(=O)N1OCc1ccccc1)C2C(=O)O.
What is the InChIKey of (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The InChIKey is UOMIDLMGASGBSQ-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-28-9-10-29-14-30-16-7-8-17-18(11-16)19-12-23(20(17)21(25)26)22(27)24(19)31-13-15-5-3-2-4-6-15/h2-8,11,19-20H,9-10,12-14H2,1H3,(H,25,26)/t19-,20?/m1/s1.
What are the key properties of (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
(1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is sourced from PubChem (CID 68927732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).