ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate

C30H31N5O4S — CID 58394555

IUPACethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate
SMILESCCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31N5O4S/c1-2-39-28(36)19-27-32-26-20-31-30-25(15-18-34(30)40(37,38)24-11-7-4-8-12-24)29(26)35(27)23-13-16-33(17-14-23)21-22-9-5-3-6-10-22/h3-12,15,18,20,23H,2,13-14,16-17,19,21H2,1H3
InChIKeyHKOCZCGFMUGIPX-UHFFFAOYSA-N
MW557.68 g/mol
LogP4.57
Rot. Bonds8

About ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate

ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate (PubChem CID 58394555) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate
PubChem CID58394555
Molecular FormulaC30H31N5O4S
Molecular Weight557.68 g/mol
Exact Mass557.21
IUPAC Nameethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate
SMILESCCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31N5O4S/c1-2-39-28(36)19-27-32-26-20-31-30-25(15-18-34(30)40(37,38)24-11-7-4-8-12-24)29(26)35(27)23-13-16-33(17-14-23)21-22-9-5-3-6-10-22/h3-12,15,18,20,23H,2,13-14,16-17,19,21H2,1H3
InChIKeyHKOCZCGFMUGIPX-UHFFFAOYSA-N
XLogP4.57
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate?
The IUPAC name of ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate (CID 58394555) is ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate?
The canonical SMILES for ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate is CCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate?
The InChIKey is HKOCZCGFMUGIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-2-39-28(36)19-27-32-26-20-31-30-25(15-18-34(30)40(37,38)24-11-7-4-8-12-24)29(26)35(27)23-13-16-33(17-14-23)21-22-9-5-3-6-10-22/h3-12,15,18,20,23H,2,13-14,16-17,19,21H2,1H3.
What are the key properties of ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate?
ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate has a molecular weight of 557.68 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate is sourced from PubChem (CID 58394555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).