(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile

C21H24N2O3 — CID 163517478

IUPAC(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile
SMILESCOCCN1CC[C@@H]2C[C@@](c3ccccc3)(C=C(C#N)C(=O)[C@@H]2C)C1=O
InChIInChI=1S/C21H24N2O3/c1-15-16-8-9-23(10-11-26-2)20(25)21(12-16,13-17(14-22)19(15)24)18-6-4-3-5-7-18/h3-7,13,15-16H,8-12H2,1-2H3/t15-,16-,21+/m1/s1
InChIKeyDHZFDOKUZMSCKQ-ZOCZFRKYSA-N
MW352.43 g/mol
LogP2.48
Rot. Bonds4

About (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile

(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile (PubChem CID 163517478) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile.

Molecular Properties

Compound Name(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile
PubChem CID163517478
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile
SMILESCOCCN1CC[C@@H]2C[C@@](c3ccccc3)(C=C(C#N)C(=O)[C@@H]2C)C1=O
InChIInChI=1S/C21H24N2O3/c1-15-16-8-9-23(10-11-26-2)20(25)21(12-16,13-17(14-22)19(15)24)18-6-4-3-5-7-18/h3-7,13,15-16H,8-12H2,1-2H3/t15-,16-,21+/m1/s1
InChIKeyDHZFDOKUZMSCKQ-ZOCZFRKYSA-N
XLogP2.48
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile?
The IUPAC name of (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile (CID 163517478) is (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile.
What is the SMILES notation for (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile?
The canonical SMILES for (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile is COCCN1CC[C@@H]2C[C@@](c3ccccc3)(C=C(C#N)C(=O)[C@@H]2C)C1=O.
What is the InChIKey of (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile?
The InChIKey is DHZFDOKUZMSCKQ-ZOCZFRKYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-16-8-9-23(10-11-26-2)20(25)21(12-16,13-17(14-22)19(15)24)18-6-4-3-5-7-18/h3-7,13,15-16H,8-12H2,1-2H3/t15-,16-,21+/m1/s1.
What are the key properties of (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile?
(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile has a molecular weight of 352.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile is sourced from PubChem (CID 163517478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).