methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate

C23H21N5O5 — CID 68931310

IUPACmethyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
SMILESCOC(=O)C1c2nn(C(=O)Nc3ccccc3)cc2C2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C23H21N5O5/c1-32-21(29)20-19-17(12-27(25-19)22(30)24-16-10-6-3-7-11-16)18-13-26(20)23(31)28(18)33-14-15-8-4-2-5-9-15/h2-12,18,20H,13-14H2,1H3,(H,24,30)
InChIKeyJIJFTKIOUXHZIL-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.10
Rot. Bonds5

About methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate

methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate (PubChem CID 68931310) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
PubChem CID68931310
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Namemethyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
SMILESCOC(=O)C1c2nn(C(=O)Nc3ccccc3)cc2C2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C23H21N5O5/c1-32-21(29)20-19-17(12-27(25-19)22(30)24-16-10-6-3-7-11-16)18-13-26(20)23(31)28(18)33-14-15-8-4-2-5-9-15/h2-12,18,20H,13-14H2,1H3,(H,24,30)
InChIKeyJIJFTKIOUXHZIL-UHFFFAOYSA-N
XLogP3.10
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate with MolForge

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Related Compounds

methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
CID 10006999
2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid
CID 68930519
(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
(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
tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate
CID 140548231
(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
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)-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
(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
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
2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid
CID 91472260
(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid
CID 69147859

Frequently Asked Questions

What is the IUPAC name of methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
The IUPAC name of methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate (CID 68931310) is methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate.
What is the SMILES notation for methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
The canonical SMILES for methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate is COC(=O)C1c2nn(C(=O)Nc3ccccc3)cc2C2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
The InChIKey is JIJFTKIOUXHZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-32-21(29)20-19-17(12-27(25-19)22(30)24-16-10-6-3-7-11-16)18-13-26(20)23(31)28(18)33-14-15-8-4-2-5-9-15/h2-12,18,20H,13-14H2,1H3,(H,24,30).
What are the key properties of methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate is sourced from PubChem (CID 68931310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).