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

C27H30N4O — CID 71149323

IUPAC7-[(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
SMILESO=C1c2c(cccc2N2C[C@@H]3CCCNC[C@H]3C2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C27H30N4O/c32-27-26-21(6-3-9-25(26)31-16-20-7-4-13-28-15-22(20)18-31)17-30(27)14-12-23-11-10-19-5-1-2-8-24(19)29-23/h1-3,5-6,8-11,20,22,28H,4,7,12-18H2/t20-,22-/m0/s1
InChIKeyXUYZAFWXJLJMMS-UNMCSNQZSA-N
MW426.56 g/mol
LogP3.87
Rot. Bonds4

About 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

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 (PubChem CID 71149323) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID71149323
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name7-[(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
SMILESO=C1c2c(cccc2N2C[C@@H]3CCCNC[C@H]3C2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C27H30N4O/c32-27-26-21(6-3-9-25(26)31-16-20-7-4-13-28-15-22(20)18-31)17-30(27)14-12-23-11-10-19-5-1-2-8-24(19)29-23/h1-3,5-6,8-11,20,22,28H,4,7,12-18H2/t20-,22-/m0/s1
InChIKeyXUYZAFWXJLJMMS-UNMCSNQZSA-N
XLogP3.87
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-piperazin-1-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149578
7-morpholin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149442
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
7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149889
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-(2,3-dihydro-1H-indol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 141362065
5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 71149359
7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149628
7-(5-methyl-2-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149153
7-(2-methoxypyrimidin-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149254

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(cccc2N2C[C@@H]3CCCNC[C@H]3C2)CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 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?
The InChIKey is XUYZAFWXJLJMMS-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H30N4O/c32-27-26-21(6-3-9-25(26)31-16-20-7-4-13-28-15-22(20)18-31)17-30(27)14-12-23-11-10-19-5-1-2-8-24(19)29-23/h1-3,5-6,8-11,20,22,28H,4,7,12-18H2/t20-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.56 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71149323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).