benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate

C31H31N5O6S — CID 67324195

IUPACbenzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H31N5O6S/c1-2-41-28(37)19-27-33-26-20-32-30-25(15-18-35(30)43(39,40)24-11-7-4-8-12-24)29(26)36(27)23-13-16-34(17-14-23)31(38)42-21-22-9-5-3-6-10-22/h3-12,15,18,20,23H,2,13-14,16-17,19,21H2,1H3
InChIKeyCZXYVUMBYOMNRC-UHFFFAOYSA-N
MW601.69 g/mol
LogP4.70
Rot. Bonds8

About benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate

benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate (PubChem CID 67324195) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 g/mol. Its IUPAC name is benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
PubChem CID67324195
Molecular FormulaC31H31N5O6S
Molecular Weight601.69 g/mol
Exact Mass601.20
IUPAC Namebenzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H31N5O6S/c1-2-41-28(37)19-27-33-26-20-32-30-25(15-18-35(30)43(39,40)24-11-7-4-8-12-24)29(26)36(27)23-13-16-34(17-14-23)31(38)42-21-22-9-5-3-6-10-22/h3-12,15,18,20,23H,2,13-14,16-17,19,21H2,1H3
InChIKeyCZXYVUMBYOMNRC-UHFFFAOYSA-N
XLogP4.70
TPSA125.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.69
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate (CID 67324195) is benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate is CCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate?
The InChIKey is CZXYVUMBYOMNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-2-41-28(37)19-27-33-26-20-32-30-25(15-18-35(30)43(39,40)24-11-7-4-8-12-24)29(26)36(27)23-13-16-34(17-14-23)31(38)42-21-22-9-5-3-6-10-22/h3-12,15,18,20,23H,2,13-14,16-17,19,21H2,1H3.
What are the key properties of benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate?
benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate has a molecular weight of 601.69 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[10-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67324195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).