(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C24H25N3O4 — CID 42361443

IUPAC(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2CN3Cc2ccc3cccc(OC)c3n2)c1
InChIInChI=1S/C24H25N3O4/c1-29-18-9-10-21(30-2)19(12-18)27-17-11-20(24(27)28)26(14-17)13-16-8-7-15-5-4-6-22(31-3)23(15)25-16/h4-10,12,17,20H,11,13-14H2,1-3H3/t17-,20-/m0/s1
InChIKeyQUGPCILVTUNZMD-PXNSSMCTSA-N
MW419.48 g/mol
LogP3.25
Rot. Bonds6

About (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42361443) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42361443
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2CN3Cc2ccc3cccc(OC)c3n2)c1
InChIInChI=1S/C24H25N3O4/c1-29-18-9-10-21(30-2)19(12-18)27-17-11-20(24(27)28)26(14-17)13-16-8-7-15-5-4-6-22(31-3)23(15)25-16/h4-10,12,17,20H,11,13-14H2,1-3H3/t17-,20-/m0/s1
InChIKeyQUGPCILVTUNZMD-PXNSSMCTSA-N
XLogP3.25
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42361443) is (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2CN3Cc2ccc3cccc(OC)c3n2)c1.
What is the InChIKey of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is QUGPCILVTUNZMD-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-29-18-9-10-21(30-2)19(12-18)27-17-11-20(24(27)28)26(14-17)13-16-8-7-15-5-4-6-22(31-3)23(15)25-16/h4-10,12,17,20H,11,13-14H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 419.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42361443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).