2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione

C31H30ClN3O4S — CID 59677266

IUPAC2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1
InChIInChI=1S/C31H30ClN3O4S/c1-40(38,39)34-16-12-20(13-17-34)28-24-11-10-23(32)19-22(24)18-21(25-9-4-14-33-29(25)28)6-5-15-35-30(36)26-7-2-3-8-27(26)31(35)37/h2-4,7-11,14,18-20,28H,5-6,12-13,15-17H2,1H3
InChIKeyQUDXCJOXNRLEIB-UHFFFAOYSA-N
MW576.12 g/mol
LogP5.47
Rot. Bonds6

About 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione

2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione (PubChem CID 59677266) has the molecular formula C31H30ClN3O4S and a molecular weight of 576.12 g/mol. Its IUPAC name is 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione
PubChem CID59677266
Molecular FormulaC31H30ClN3O4S
Molecular Weight576.12 g/mol
Exact Mass575.16
IUPAC Name2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1
InChIInChI=1S/C31H30ClN3O4S/c1-40(38,39)34-16-12-20(13-17-34)28-24-11-10-23(32)19-22(24)18-21(25-9-4-14-33-29(25)28)6-5-15-35-30(36)26-7-2-3-8-27(26)31(35)37/h2-4,7-11,14,18-20,28H,5-6,12-13,15-17H2,1H3
InChIKeyQUDXCJOXNRLEIB-UHFFFAOYSA-N
XLogP5.47
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.12
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

5-Chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 86344019
5-Chloro-3,3-dimethyl-2-[5-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]isoindol-1-one
CID 89599844
N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]ethyl]methanesulfonamide
CID 146171289
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone
CID 10137458
2-[2-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 10720216
[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-phenylmethanone
CID 14885626
2-[5-(4-Acetyl-piperazin-1-yl)-pyridin-3-yl]-5-chloro-3,3-dimethyl-2,3-dihydro-isoindol-1-one
CID 86686014
3-benzyl-5-chloro-2-pyridin-3-yl-3H-isoindol-1-one
CID 89599882
N-[[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]methyl]methanesulfonamide
CID 89599966
2-[5-(1-Acetylpiperidin-4-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 89600371
N-[[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]methyl]ethanesulfonamide
CID 89605656
5,6-Dichloro-2-(2-pyridin-2-ylethyl)isoindole-1,3-dione
CID 54576960

Frequently Asked Questions

What is the IUPAC name of 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione (CID 59677266) is 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1.
What is the InChIKey of 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione?
The InChIKey is QUDXCJOXNRLEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4S/c1-40(38,39)34-16-12-20(13-17-34)28-24-11-10-23(32)19-22(24)18-21(25-9-4-14-33-29(25)28)6-5-15-35-30(36)26-7-2-3-8-27(26)31(35)37/h2-4,7-11,14,18-20,28H,5-6,12-13,15-17H2,1H3.
What are the key properties of 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione?
2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione has a molecular weight of 576.12 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 59677266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).