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

C29H29N5O4S — CID 67344174

IUPACethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H29N5O4S/c1-2-38-29(35)28-31-25-19-30-27-24(15-18-33(27)39(36,37)23-11-7-4-8-12-23)26(25)34(28)22-13-16-32(17-14-22)20-21-9-5-3-6-10-21/h3-12,15,18-19,22H,2,13-14,16-17,20H2,1H3
InChIKeyGMIKZKKKVMUGHT-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.64
Rot. Bonds7

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

ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate (PubChem CID 67344174) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate
PubChem CID67344174
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Nameethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H29N5O4S/c1-2-38-29(35)28-31-25-19-30-27-24(15-18-33(27)39(36,37)23-11-7-4-8-12-23)26(25)34(28)22-13-16-32(17-14-22)20-21-9-5-3-6-10-21/h3-12,15,18-19,22H,2,13-14,16-17,20H2,1H3
InChIKeyGMIKZKKKVMUGHT-UHFFFAOYSA-N
XLogP4.64
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate?
The IUPAC name of ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate (CID 67344174) is ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate?
The canonical SMILES for ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate is CCOC(=O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate?
The InChIKey is GMIKZKKKVMUGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-2-38-29(35)28-31-25-19-30-27-24(15-18-33(27)39(36,37)23-11-7-4-8-12-23)26(25)34(28)22-13-16-32(17-14-22)20-21-9-5-3-6-10-21/h3-12,15,18-19,22H,2,13-14,16-17,20H2,1H3.
What are the key properties of ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate?
ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate has a molecular weight of 543.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxylate is sourced from PubChem (CID 67344174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).