2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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

C30H29ClN4O4S — CID 91052555

IUPAC2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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)N1CCN(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1
InChIInChI=1S/C30H29ClN4O4S/c1-40(38,39)34-16-14-33(15-17-34)28-24-11-10-22(31)19-21(24)18-20(23-9-4-12-32-27(23)28)6-5-13-35-29(36)25-7-2-3-8-26(25)30(35)37/h2-4,7-12,18-19,28H,5-6,13-17H2,1H3
InChIKeyYGDQTWHKADMMJN-UHFFFAOYSA-N
MW577.11 g/mol
LogP4.33
Rot. Bonds6

About 2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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 91052555) has the molecular formula C30H29ClN4O4S and a molecular weight of 577.11 g/mol. Its IUPAC name is 2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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 CID91052555
Molecular FormulaC30H29ClN4O4S
Molecular Weight577.11 g/mol
Exact Mass576.16
IUPAC Name2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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)N1CCN(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1
InChIInChI=1S/C30H29ClN4O4S/c1-40(38,39)34-16-14-33(15-17-34)28-24-11-10-22(31)19-21(24)18-20(23-9-4-12-32-27(23)28)6-5-13-35-29(36)25-7-2-3-8-26(25)30(35)37/h2-4,7-12,18-19,28H,5-6,13-17H2,1H3
InChIKeyYGDQTWHKADMMJN-UHFFFAOYSA-N
XLogP4.33
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.11
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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
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
3-Methyl-pyridine-2-carboxylic acid [5-(6-chloro-1,1-dimethyl-3-oxo-1,3-dihydro-isoindol-2-yl)-pyridin-3-ylmethyl]-amide
CID 86686005
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
5-chloro-3-methyl-2-pyridin-3-yl-3H-isoindol-1-one
CID 89599943
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
5-chloro-3-ethyl-2-pyridin-3-yl-3H-isoindol-1-one
CID 89600609

Frequently Asked Questions

What is the IUPAC name of 2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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 91052555) is 2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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)N1CCN(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1.
What is the InChIKey of 2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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 YGDQTWHKADMMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O4S/c1-40(38,39)34-16-14-33(15-17-34)28-24-11-10-22(31)19-21(24)18-20(23-9-4-12-32-27(23)28)6-5-13-35-29(36)25-7-2-3-8-26(25)30(35)37/h2-4,7-12,18-19,28H,5-6,13-17H2,1H3.
What are the key properties of 2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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 577.11 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-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 91052555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).