1-[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]pyrrolidin-2-one

C27H32ClN3O3S — CID 20633234

IUPAC1-[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]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCN3CCCC3=O)c3cccnc32)CC1
InChIInChI=1S/C27H32ClN3O3S/c1-35(33,34)31-15-10-19(11-16-31)26-23-9-8-22(28)18-21(23)17-20(24-6-2-12-29-27(24)26)5-3-13-30-14-4-7-25(30)32/h2,6,8-9,12,17-19,26H,3-5,7,10-11,13-16H2,1H3
InChIKeyAPUJVOCZJKISSC-UHFFFAOYSA-N
MW514.09 g/mol
LogP4.80
Rot. Bonds6

About 1-[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]pyrrolidin-2-one

1-[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]pyrrolidin-2-one (PubChem CID 20633234) has the molecular formula C27H32ClN3O3S and a molecular weight of 514.09 g/mol. Its IUPAC name is 1-[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]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[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]pyrrolidin-2-one
PubChem CID20633234
Molecular FormulaC27H32ClN3O3S
Molecular Weight514.09 g/mol
Exact Mass513.19
IUPAC Name1-[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]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCN3CCCC3=O)c3cccnc32)CC1
InChIInChI=1S/C27H32ClN3O3S/c1-35(33,34)31-15-10-19(11-16-31)26-23-9-8-22(28)18-21(23)17-20(24-6-2-12-29-27(24)26)5-3-13-30-14-4-7-25(30)32/h2,6,8-9,12,17-19,26H,3-5,7,10-11,13-16H2,1H3
InChIKeyAPUJVOCZJKISSC-UHFFFAOYSA-N
XLogP4.80
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.09
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[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]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]pyrrolidin-2-one?
The IUPAC name of 1-[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]pyrrolidin-2-one (CID 20633234) is 1-[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]pyrrolidin-2-one.
What is the SMILES notation for 1-[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]pyrrolidin-2-one?
The canonical SMILES for 1-[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]pyrrolidin-2-one is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCN3CCCC3=O)c3cccnc32)CC1.
What is the InChIKey of 1-[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]pyrrolidin-2-one?
The InChIKey is APUJVOCZJKISSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3S/c1-35(33,34)31-15-10-19(11-16-31)26-23-9-8-22(28)18-21(23)17-20(24-6-2-12-29-27(24)26)5-3-13-30-14-4-7-25(30)32/h2,6,8-9,12,17-19,26H,3-5,7,10-11,13-16H2,1H3.
What are the key properties of 1-[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]pyrrolidin-2-one?
1-[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]pyrrolidin-2-one has a molecular weight of 514.09 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]pyrrolidin-2-one is sourced from PubChem (CID 20633234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).