methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

C23H26N2O6S — CID 54661163

IUPACmethyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C23H26N2O6S/c1-4-6-15-9-10-18-21-20(23(28)31-3)17(13-26)19(12-24(18)22(15)27)25(21)32(29,30)16-8-5-7-14(2)11-16/h4-11,17,19-21,26H,12-13H2,1-3H3/b6-4-/t17-,19-,20+,21+/m1/s1
InChIKeyJDXNLCPGROUHQS-NJNZWNEJSA-N
MW458.54 g/mol
LogP1.72
Rot. Bonds5

About methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (PubChem CID 54661163) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
PubChem CID54661163
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Namemethyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C23H26N2O6S/c1-4-6-15-9-10-18-21-20(23(28)31-3)17(13-26)19(12-24(18)22(15)27)25(21)32(29,30)16-8-5-7-14(2)11-16/h4-11,17,19-21,26H,12-13H2,1-3H3/b6-4-/t17-,19-,20+,21+/m1/s1
InChIKeyJDXNLCPGROUHQS-NJNZWNEJSA-N
XLogP1.72
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate with MolForge

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Related Compounds

methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661162
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 71729934
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661539
(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid;(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
CID 54660968
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662102
methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663274
(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661131
(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661128
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661256
(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
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663441
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663067

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The IUPAC name of methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (CID 54661163) is methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.
What is the SMILES notation for methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The canonical SMILES for methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The InChIKey is JDXNLCPGROUHQS-NJNZWNEJSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-4-6-15-9-10-18-21-20(23(28)31-3)17(13-26)19(12-24(18)22(15)27)25(21)32(29,30)16-8-5-7-14(2)11-16/h4-11,17,19-21,26H,12-13H2,1-3H3/b6-4-/t17-,19-,20+,21+/m1/s1.
What are the key properties of methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is sourced from PubChem (CID 54661163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).