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

C32H33N5O6S — CID 67345022

IUPACbenzyl 4-[10-(benzenesulfonyl)-4-(1-ethoxy-1-oxopropan-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C(C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H33N5O6S/c1-3-42-31(38)22(2)29-34-27-20-33-30-26(16-19-36(30)44(40,41)25-12-8-5-9-13-25)28(27)37(29)24-14-17-35(18-15-24)32(39)43-21-23-10-6-4-7-11-23/h4-13,16,19-20,22,24H,3,14-15,17-18,21H2,1-2H3
InChIKeyABHBEMKQCSMNRC-UHFFFAOYSA-N
MW615.71 g/mol
LogP5.26
Rot. Bonds8

About benzyl 4-[10-(benzenesulfonyl)-4-(1-ethoxy-1-oxopropan-2-yl)-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-(1-ethoxy-1-oxopropan-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate (PubChem CID 67345022) has the molecular formula C32H33N5O6S and a molecular weight of 615.71 g/mol. Its IUPAC name is benzyl 4-[10-(benzenesulfonyl)-4-(1-ethoxy-1-oxopropan-2-yl)-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-(1-ethoxy-1-oxopropan-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
PubChem CID67345022
Molecular FormulaC32H33N5O6S
Molecular Weight615.71 g/mol
Exact Mass615.22
IUPAC Namebenzyl 4-[10-(benzenesulfonyl)-4-(1-ethoxy-1-oxopropan-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C(C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H33N5O6S/c1-3-42-31(38)22(2)29-34-27-20-33-30-26(16-19-36(30)44(40,41)25-12-8-5-9-13-25)28(27)37(29)24-14-17-35(18-15-24)32(39)43-21-23-10-6-4-7-11-23/h4-13,16,19-20,22,24H,3,14-15,17-18,21H2,1-2H3
InChIKeyABHBEMKQCSMNRC-UHFFFAOYSA-N
XLogP5.26
TPSA125.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[10-(benzenesulfonyl)-4-(1-ethoxy-1-oxopropan-2-yl)-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-(1-ethoxy-1-oxopropan-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate (CID 67345022) is benzyl 4-[10-(benzenesulfonyl)-4-(1-ethoxy-1-oxopropan-2-yl)-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-(1-ethoxy-1-oxopropan-2-yl)-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-(1-ethoxy-1-oxopropan-2-yl)-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)C(C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[10-(benzenesulfonyl)-4-(1-ethoxy-1-oxopropan-2-yl)-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 ABHBEMKQCSMNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6S/c1-3-42-31(38)22(2)29-34-27-20-33-30-26(16-19-36(30)44(40,41)25-12-8-5-9-13-25)28(27)37(29)24-14-17-35(18-15-24)32(39)43-21-23-10-6-4-7-11-23/h4-13,16,19-20,22,24H,3,14-15,17-18,21H2,1-2H3.
What are the key properties of benzyl 4-[10-(benzenesulfonyl)-4-(1-ethoxy-1-oxopropan-2-yl)-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-(1-ethoxy-1-oxopropan-2-yl)-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 615.71 g/mol, XLogP of 5.26, 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-(1-ethoxy-1-oxopropan-2-yl)-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 67345022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).