ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate

C29H29N5O5S — CID 58395190

IUPACethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate
SMILESCCOOC(=O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C29H29N5O5S/c1-2-38-39-29(35)28-31-25-18-30-27-24(15-17-33(27)40(36,37)23-13-7-4-8-14-23)26(25)34(28)22-12-9-16-32(20-22)19-21-10-5-3-6-11-21/h3-8,10-11,13-15,17-18,22H,2,9,12,16,19-20H2,1H3/t22-/m1/s1
InChIKeyJDQFNYGENHLCOF-JOCHJYFZSA-N
MW559.65 g/mol
LogP4.57
Rot. Bonds8

About ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate

ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate (PubChem CID 58395190) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate.

Molecular Properties

Compound Nameethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate
PubChem CID58395190
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Nameethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate
SMILESCCOOC(=O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C29H29N5O5S/c1-2-38-39-29(35)28-31-25-18-30-27-24(15-17-33(27)40(36,37)23-13-7-4-8-14-23)26(25)34(28)22-12-9-16-32(20-22)19-21-10-5-3-6-11-21/h3-8,10-11,13-15,17-18,22H,2,9,12,16,19-20H2,1H3/t22-/m1/s1
InChIKeyJDQFNYGENHLCOF-JOCHJYFZSA-N
XLogP4.57
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate?
The IUPAC name of ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate (CID 58395190) is ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate.
What is the SMILES notation for ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate?
The canonical SMILES for ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate is CCOOC(=O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate?
The InChIKey is JDQFNYGENHLCOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-2-38-39-29(35)28-31-25-18-30-27-24(15-17-33(27)40(36,37)23-13-7-4-8-14-23)26(25)34(28)22-12-9-16-32(20-22)19-21-10-5-3-6-11-21/h3-8,10-11,13-15,17-18,22H,2,9,12,16,19-20H2,1H3/t22-/m1/s1.
What are the key properties of ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate?
ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate has a molecular weight of 559.65 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboperoxoate is sourced from PubChem (CID 58395190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).