(2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C24H29ClN4O2S — CID 11547367

IUPAC(2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCS(=O)(=O)N1CCC([C@@H]2c3ccc(Cl)cc3C(N3CCNCC3)=Cc3cccnc32)CC1
InChIInChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m1/s1
InChIKeyZMGCFGGMTCMSDP-HSZRJFAPSA-N
MW473.04 g/mol
LogP3.26
Rot. Bonds3

About (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

(2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 11547367) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name(2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID11547367
Molecular FormulaC24H29ClN4O2S
Molecular Weight473.04 g/mol
Exact Mass472.17
IUPAC Name(2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCS(=O)(=O)N1CCC([C@@H]2c3ccc(Cl)cc3C(N3CCNCC3)=Cc3cccnc32)CC1
InChIInChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m1/s1
InChIKeyZMGCFGGMTCMSDP-HSZRJFAPSA-N
XLogP3.26
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 11547367) is (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CS(=O)(=O)N1CCC([C@@H]2c3ccc(Cl)cc3C(N3CCNCC3)=Cc3cccnc32)CC1.
What is the InChIKey of (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is ZMGCFGGMTCMSDP-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m1/s1.
What are the key properties of (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
(2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 473.04 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 11547367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).