tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate

C28H29N5O4S — CID 67201862

IUPACtert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2c(C#N)ncc3c2c2cccnc2n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H29N5O4S/c1-28(2,3)37-27(34)32-14-11-19(12-15-32)16-22-23(17-29)31-18-24-25(22)21-10-7-13-30-26(21)33(24)38(35,36)20-8-5-4-6-9-20/h4-10,13,18-19H,11-12,14-16H2,1-3H3
InChIKeySQJSDOYUUDJUDT-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.88
Rot. Bonds4

About tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 67201862) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate
PubChem CID67201862
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Nametert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2c(C#N)ncc3c2c2cccnc2n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H29N5O4S/c1-28(2,3)37-27(34)32-14-11-19(12-15-32)16-22-23(17-29)31-18-24-25(22)21-10-7-13-30-26(21)33(24)38(35,36)20-8-5-4-6-9-20/h4-10,13,18-19H,11-12,14-16H2,1-3H3
InChIKeySQJSDOYUUDJUDT-UHFFFAOYSA-N
XLogP4.88
TPSA118.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate (CID 67201862) is tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2c(C#N)ncc3c2c2cccnc2n3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SQJSDOYUUDJUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-28(2,3)37-27(34)32-14-11-19(12-15-32)16-22-23(17-29)31-18-24-25(22)21-10-7-13-30-26(21)33(24)38(35,36)20-8-5-4-6-9-20/h4-10,13,18-19H,11-12,14-16H2,1-3H3.
What are the key properties of tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67201862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).