7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one

C30H27ClN4O — CID 71149253

IUPAC7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2N2C[C@@H]3C[C@H]2CN3c2ccc(Cl)cc2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C30H27ClN4O/c31-22-9-12-24(13-10-22)34-18-26-16-25(34)19-35(26)28-7-3-5-21-17-33(30(36)29(21)28)15-14-23-11-8-20-4-1-2-6-27(20)32-23/h1-13,25-26H,14-19H2/t25-,26-/m0/s1
InChIKeyCMJJSZJZGPEQIE-UIOOFZCWSA-N
MW495.03 g/mol
LogP5.55
Rot. Bonds5

About 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one

7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one (PubChem CID 71149253) has the molecular formula C30H27ClN4O and a molecular weight of 495.03 g/mol. Its IUPAC name is 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
PubChem CID71149253
Molecular FormulaC30H27ClN4O
Molecular Weight495.03 g/mol
Exact Mass494.19
IUPAC Name7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2N2C[C@@H]3C[C@H]2CN3c2ccc(Cl)cc2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C30H27ClN4O/c31-22-9-12-24(13-10-22)34-18-26-16-25(34)19-35(26)28-7-3-5-21-17-33(30(36)29(21)28)15-14-23-11-8-20-4-1-2-6-27(20)32-23/h1-13,25-26H,14-19H2/t25-,26-/m0/s1
InChIKeyCMJJSZJZGPEQIE-UIOOFZCWSA-N
XLogP5.55
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-morpholin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149442
7-piperazin-1-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149578
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71499204
7-[(3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepin-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149323
7-[(3aS,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepin-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149266
7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149889
7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149628
7-quinolin-5-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149739
7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149516
7-(2-methoxypyrimidin-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149254
5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 71149359
7-(5-methyl-2-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149153

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one (CID 71149253) is 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one is O=C1c2c(cccc2N2C[C@@H]3C[C@H]2CN3c2ccc(Cl)cc2)CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The InChIKey is CMJJSZJZGPEQIE-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H27ClN4O/c31-22-9-12-24(13-10-22)34-18-26-16-25(34)19-35(26)28-7-3-5-21-17-33(30(36)29(21)28)15-14-23-11-8-20-4-1-2-6-27(20)32-23/h1-13,25-26H,14-19H2/t25-,26-/m0/s1.
What are the key properties of 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one has a molecular weight of 495.03 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4S)-5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 71149253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).