benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate

C29H29N5O4S — CID 58010113

IUPACbenzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CN(C(=O)OCc5ccccc5)CCC4C)n23)cc1
InChIInChI=1S/C29H29N5O4S/c1-20-8-10-23(11-9-20)39(36,37)33-15-13-25-28(33)31-17-27-30-16-26(34(25)27)24-18-32(14-12-21(24)2)29(35)38-19-22-6-4-3-5-7-22/h3-11,13,15-17,21,24H,12,14,18-19H2,1-2H3
InChIKeyXPFPRLVGYCRFCQ-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.99
Rot. Bonds5

About benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate

benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate (PubChem CID 58010113) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate
PubChem CID58010113
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Namebenzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CN(C(=O)OCc5ccccc5)CCC4C)n23)cc1
InChIInChI=1S/C29H29N5O4S/c1-20-8-10-23(11-9-20)39(36,37)33-15-13-25-28(33)31-17-27-30-16-26(34(25)27)24-18-32(14-12-21(24)2)29(35)38-19-22-6-4-3-5-7-22/h3-11,13,15-17,21,24H,12,14,18-19H2,1-2H3
InChIKeyXPFPRLVGYCRFCQ-UHFFFAOYSA-N
XLogP4.99
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate (CID 58010113) is benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CN(C(=O)OCc5ccccc5)CCC4C)n23)cc1.
What is the InChIKey of benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate?
The InChIKey is XPFPRLVGYCRFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-20-8-10-23(11-9-20)39(36,37)33-15-13-25-28(33)31-17-27-30-16-26(34(25)27)24-18-32(14-12-21(24)2)29(35)38-19-22-6-4-3-5-7-22/h3-11,13,15-17,21,24H,12,14,18-19H2,1-2H3.
What are the key properties of benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate?
benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate has a molecular weight of 543.65 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).