(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

C27H31N3O6 — CID 54660650

IUPAC(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESCOCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1
InChIInChI=1S/C27H31N3O6/c1-35-17-23(32)30-22-15-29-21(10-9-19(26(29)33)8-7-18-5-3-2-4-6-18)25(30)24(20(22)16-31)27(34)28-11-13-36-14-12-28/h2-10,20,22,24-25,31H,11-17H2,1H3/b8-7+/t20-,22-,24+,25+/m0/s1
InChIKeyXMUOPSKEXGVNOG-ZTDKDPLASA-N
MW493.56 g/mol
LogP1.01
Rot. Bonds6

About (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (PubChem CID 54660650) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
PubChem CID54660650
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESCOCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1
InChIInChI=1S/C27H31N3O6/c1-35-17-23(32)30-22-15-29-21(10-9-19(26(29)33)8-7-18-5-3-2-4-6-18)25(30)24(20(22)16-31)27(34)28-11-13-36-14-12-28/h2-10,20,22,24-25,31H,11-17H2,1H3/b8-7+/t20-,22-,24+,25+/m0/s1
InChIKeyXMUOPSKEXGVNOG-ZTDKDPLASA-N
XLogP1.01
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (CID 54660650) is (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The canonical SMILES for (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is COCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1.
What is the InChIKey of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The InChIKey is XMUOPSKEXGVNOG-ZTDKDPLASA-N. The full InChI is InChI=1S/C27H31N3O6/c1-35-17-23(32)30-22-15-29-21(10-9-19(26(29)33)8-7-18-5-3-2-4-6-18)25(30)24(20(22)16-31)27(34)28-11-13-36-14-12-28/h2-10,20,22,24-25,31H,11-17H2,1H3/b8-7+/t20-,22-,24+,25+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one has a molecular weight of 493.56 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-11-(morpholine-4-carbonyl)-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is sourced from PubChem (CID 54660650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).