benzyl 4-[7-(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 67345024

IUPACbenzyl 4-[7-(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)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H33N5O6S/c1-3-42-31(38)21(2)29-34-26-27(25-14-17-33-28(25)35-30(26)44(40,41)24-12-8-5-9-13-24)37(29)23-15-18-36(19-16-23)32(39)43-20-22-10-6-4-7-11-22/h4-14,17,21,23H,3,15-16,18-20H2,1-2H3,(H,33,35)
InChIKeyQFHIWHHQGPKXKQ-UHFFFAOYSA-N
MW615.71 g/mol
LogP5.39
Rot. Bonds8

About benzyl 4-[7-(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-[7-(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 67345024) has the molecular formula C32H33N5O6S and a molecular weight of 615.71 g/mol. Its IUPAC name is benzyl 4-[7-(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-[7-(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 CID67345024
Molecular FormulaC32H33N5O6S
Molecular Weight615.71 g/mol
Exact Mass615.22
IUPAC Namebenzyl 4-[7-(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)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H33N5O6S/c1-3-42-31(38)21(2)29-34-26-27(25-14-17-33-28(25)35-30(26)44(40,41)24-12-8-5-9-13-24)37(29)23-15-18-36(19-16-23)32(39)43-20-22-10-6-4-7-11-22/h4-14,17,21,23H,3,15-16,18-20H2,1-2H3,(H,33,35)
InChIKeyQFHIWHHQGPKXKQ-UHFFFAOYSA-N
XLogP5.39
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[7-(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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[7-(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-[7-(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 67345024) is benzyl 4-[7-(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-[7-(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-[7-(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)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[7-(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 QFHIWHHQGPKXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6S/c1-3-42-31(38)21(2)29-34-26-27(25-14-17-33-28(25)35-30(26)44(40,41)24-12-8-5-9-13-24)37(29)23-15-18-36(19-16-23)32(39)43-20-22-10-6-4-7-11-22/h4-14,17,21,23H,3,15-16,18-20H2,1-2H3,(H,33,35).
What are the key properties of benzyl 4-[7-(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-[7-(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 5.39, 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-(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 67345024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).