(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C23H21N3O4 — CID 42330697

IUPAC(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2CN3C(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C23H21N3O4/c1-29-16-8-10-21(30-2)19(12-16)26-15-11-20(23(26)28)25(13-15)22(27)18-9-7-14-5-3-4-6-17(14)24-18/h3-10,12,15,20H,11,13H2,1-2H3/t15-,20-/m0/s1
InChIKeyQPPLKYUOWGFTAH-YWZLYKJASA-N
MW403.44 g/mol
LogP2.88
Rot. Bonds4

About (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42330697) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42330697
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2CN3C(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C23H21N3O4/c1-29-16-8-10-21(30-2)19(12-16)26-15-11-20(23(26)28)25(13-15)22(27)18-9-7-14-5-3-4-6-17(14)24-18/h3-10,12,15,20H,11,13H2,1-2H3/t15-,20-/m0/s1
InChIKeyQPPLKYUOWGFTAH-YWZLYKJASA-N
XLogP2.88
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42330697) is (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2CN3C(=O)c2ccc3ccccc3n2)c1.
What is the InChIKey of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is QPPLKYUOWGFTAH-YWZLYKJASA-N. The full InChI is InChI=1S/C23H21N3O4/c1-29-16-8-10-21(30-2)19(12-16)26-15-11-20(23(26)28)25(13-15)22(27)18-9-7-14-5-3-4-6-17(14)24-18/h3-10,12,15,20H,11,13H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 403.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42330697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).