(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid

C23H27N3O6 — CID 54663841

IUPAC(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
SMILESCCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO
InChIInChI=1S/C23H27N3O6/c1-3-10-24-23(31)26-17-11-25-16(20(26)19(22(29)30)15(17)12-27)9-8-14(21(25)28)13-6-4-5-7-18(13)32-2/h4-9,15,17,19-20,27H,3,10-12H2,1-2H3,(H,24,31)(H,29,30)/t15-,17-,19+,20+/m1/s1
InChIKeyFHCLYDVEYBFXLP-BEKAIBRUSA-N
MW441.48 g/mol
LogP1.69
Rot. Bonds6

About (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid

(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid (PubChem CID 54663841) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
PubChem CID54663841
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
SMILESCCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO
InChIInChI=1S/C23H27N3O6/c1-3-10-24-23(31)26-17-11-25-16(20(26)19(22(29)30)15(17)12-27)9-8-14(21(25)28)13-6-4-5-7-18(13)32-2/h4-9,15,17,19-20,27H,3,10-12H2,1-2H3,(H,24,31)(H,29,30)/t15-,17-,19+,20+/m1/s1
InChIKeyFHCLYDVEYBFXLP-BEKAIBRUSA-N
XLogP1.69
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid with MolForge

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Related Compounds

(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-11-N,12-N-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664625
(1R,9S,10S,11S)-12-acetyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661520
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661298
(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661523
(1R,9S,10S,11S)-10-(hydroxymethyl)-11-N-(2-methoxyethyl)-6-oxo-5-phenyl-12-N-propan-2-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54663718
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663882
(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663508
(1S,9R,10R,11R)-12-acetyl-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662455
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662382
(1S,9R,10R,11R)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663594
(1S,9R,10R,11R)-11-N-ethyl-10-(hydroxymethyl)-6-oxo-12-N-phenyl-5-pyrimidin-5-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664062
methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54663009

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
The IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid (CID 54663841) is (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
The canonical SMILES for (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid is CCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO.
What is the InChIKey of (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
The InChIKey is FHCLYDVEYBFXLP-BEKAIBRUSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-3-10-24-23(31)26-17-11-25-16(20(26)19(22(29)30)15(17)12-27)9-8-14(21(25)28)13-6-4-5-7-18(13)32-2/h4-9,15,17,19-20,27H,3,10-12H2,1-2H3,(H,24,31)(H,29,30)/t15-,17-,19+,20+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid is sourced from PubChem (CID 54663841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).