1-[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]ethyl acetate

C30H31N5O4S — CID 67344458

IUPAC1-[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]ethyl acetate
SMILESCC(=O)OC(C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31N5O4S/c1-21(39-22(2)36)29-32-27-19-31-30-26(15-18-34(30)40(37,38)25-11-7-4-8-12-25)28(27)35(29)24-13-16-33(17-14-24)20-23-9-5-3-6-10-23/h3-12,15,18-19,21,24H,13-14,16-17,20H2,1-2H3
InChIKeyDAFJGABJOLJOEO-UHFFFAOYSA-N
MW557.68 g/mol
LogP5.08
Rot. Bonds7

About 1-[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]ethyl acetate

1-[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]ethyl acetate (PubChem CID 67344458) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 1-[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]ethyl acetate.

Molecular Properties

Compound Name1-[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]ethyl acetate
PubChem CID67344458
Molecular FormulaC30H31N5O4S
Molecular Weight557.68 g/mol
Exact Mass557.21
IUPAC Name1-[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]ethyl acetate
SMILESCC(=O)OC(C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31N5O4S/c1-21(39-22(2)36)29-32-27-19-31-30-26(15-18-34(30)40(37,38)25-11-7-4-8-12-25)28(27)35(29)24-13-16-33(17-14-24)20-23-9-5-3-6-10-23/h3-12,15,18-19,21,24H,13-14,16-17,20H2,1-2H3
InChIKeyDAFJGABJOLJOEO-UHFFFAOYSA-N
XLogP5.08
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[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]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]ethyl acetate?
The IUPAC name of 1-[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]ethyl acetate (CID 67344458) is 1-[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]ethyl acetate.
What is the SMILES notation for 1-[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]ethyl acetate?
The canonical SMILES for 1-[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]ethyl acetate is CC(=O)OC(C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[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]ethyl acetate?
The InChIKey is DAFJGABJOLJOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-21(39-22(2)36)29-32-27-19-31-30-26(15-18-34(30)40(37,38)25-11-7-4-8-12-25)28(27)35(29)24-13-16-33(17-14-24)20-23-9-5-3-6-10-23/h3-12,15,18-19,21,24H,13-14,16-17,20H2,1-2H3.
What are the key properties of 1-[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]ethyl acetate?
1-[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]ethyl acetate has a molecular weight of 557.68 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]ethyl acetate is sourced from PubChem (CID 67344458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).