7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C24H29N5O3S — CID 135696850

IUPAC7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)N(C2CCN(S(C)(=O)=O)CC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C24H29N5O3S/c1-24(2)18-12-19-17(16-6-4-5-14-13-25-27-21(14)22(16)26-19)11-20(18)29(23(24)30)15-7-9-28(10-8-15)33(3,31)32/h11-13,15,26H,4-10H2,1-3H3,(H,25,27)
InChIKeyCNAJHWWDGBTLDB-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.09
Rot. Bonds2

About 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 135696850) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID135696850
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)N(C2CCN(S(C)(=O)=O)CC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C24H29N5O3S/c1-24(2)18-12-19-17(16-6-4-5-14-13-25-27-21(14)22(16)26-19)11-20(18)29(23(24)30)15-7-9-28(10-8-15)33(3,31)32/h11-13,15,26H,4-10H2,1-3H3,(H,25,27)
InChIKeyCNAJHWWDGBTLDB-UHFFFAOYSA-N
XLogP3.09
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 135696850) is 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CC1(C)C(=O)N(C2CCN(S(C)(=O)=O)CC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is CNAJHWWDGBTLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-24(2)18-12-19-17(16-6-4-5-14-13-25-27-21(14)22(16)26-19)11-20(18)29(23(24)30)15-7-9-28(10-8-15)33(3,31)32/h11-13,15,26H,4-10H2,1-3H3,(H,25,27).
What are the key properties of 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 467.60 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 135696850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).