benzyl 4-[7-(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 67343255

IUPACbenzyl 4-[7-(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)Cc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H31N5O6S/c1-2-41-26(37)19-25-33-27-28(24-13-16-32-29(24)34-30(27)43(39,40)23-11-7-4-8-12-23)36(25)22-14-17-35(18-15-22)31(38)42-20-21-9-5-3-6-10-21/h3-13,16,22H,2,14-15,17-20H2,1H3,(H,32,34)
InChIKeyDJCYADOEJPUXDS-UHFFFAOYSA-N
MW601.69 g/mol
LogP4.82
Rot. Bonds8

About benzyl 4-[7-(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-[7-(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 67343255) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 g/mol. Its IUPAC name is benzyl 4-[7-(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-[7-(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 CID67343255
Molecular FormulaC31H31N5O6S
Molecular Weight601.69 g/mol
Exact Mass601.20
IUPAC Namebenzyl 4-[7-(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)Cc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H31N5O6S/c1-2-41-26(37)19-25-33-27-28(24-13-16-32-29(24)34-30(27)43(39,40)23-11-7-4-8-12-23)36(25)22-14-17-35(18-15-22)31(38)42-20-21-9-5-3-6-10-21/h3-13,16,22H,2,14-15,17-20H2,1H3,(H,32,34)
InChIKeyDJCYADOEJPUXDS-UHFFFAOYSA-N
XLogP4.82
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.69
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[7-(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-[7-(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-[7-(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 67343255) is benzyl 4-[7-(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-[7-(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-[7-(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)Cc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[7-(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 DJCYADOEJPUXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-2-41-26(37)19-25-33-27-28(24-13-16-32-29(24)34-30(27)43(39,40)23-11-7-4-8-12-23)36(25)22-14-17-35(18-15-22)31(38)42-20-21-9-5-3-6-10-21/h3-13,16,22H,2,14-15,17-20H2,1H3,(H,32,34).
What are the key properties of benzyl 4-[7-(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-[7-(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 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[7-(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 67343255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).