methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

C26H28N2O5 — CID 54664604

IUPACmethyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCC1
InChIInChI=1S/C26H28N2O5/c1-33-26(32)22-19(15-29)21-14-27-20(23(22)28(21)25(31)17-8-5-9-17)13-12-18(24(27)30)11-10-16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19,21-23,29H,5,8-9,14-15H2,1H3/b11-10+/t19-,21-,22+,23+/m1/s1
InChIKeyRYCMYVQDTJVJFE-TWSJCRGDSA-N
MW448.52 g/mol
LogP2.48
Rot. Bonds5

About methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (PubChem CID 54664604) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
PubChem CID54664604
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCC1
InChIInChI=1S/C26H28N2O5/c1-33-26(32)22-19(15-29)21-14-27-20(23(22)28(21)25(31)17-8-5-9-17)13-12-18(24(27)30)11-10-16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19,21-23,29H,5,8-9,14-15H2,1H3/b11-10+/t19-,21-,22+,23+/m1/s1
InChIKeyRYCMYVQDTJVJFE-TWSJCRGDSA-N
XLogP2.48
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The IUPAC name of methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (CID 54664604) is methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-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)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The canonical SMILES for methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCC1.
What is the InChIKey of methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The InChIKey is RYCMYVQDTJVJFE-TWSJCRGDSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-33-26(32)22-19(15-29)21-14-27-20(23(22)28(21)25(31)17-8-5-9-17)13-12-18(24(27)30)11-10-16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19,21-23,29H,5,8-9,14-15H2,1H3/b11-10+/t19-,21-,22+,23+/m1/s1.
What are the key properties of methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10S,11S)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is sourced from PubChem (CID 54664604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).