10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene

C29H33N5O3S — CID 67344251

IUPAC10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
SMILESCCOC1(C)Nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H33N5O3S/c1-3-37-29(2)31-26-20-30-28-25(16-19-33(28)38(35,36)24-12-8-5-9-13-24)27(26)34(29)23-14-17-32(18-15-23)21-22-10-6-4-7-11-22/h4-13,16,19-20,23,31H,3,14-15,17-18,21H2,1-2H3
InChIKeySNOZZPRPBUYMOW-UHFFFAOYSA-N
MW531.68 g/mol
LogP4.88
Rot. Bonds7

About 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene

10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene (PubChem CID 67344251) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene.

Molecular Properties

Compound Name10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
PubChem CID67344251
Molecular FormulaC29H33N5O3S
Molecular Weight531.68 g/mol
Exact Mass531.23
IUPAC Name10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
SMILESCCOC1(C)Nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H33N5O3S/c1-3-37-29(2)31-26-20-30-28-25(16-19-33(28)38(35,36)24-12-8-5-9-13-24)27(26)34(29)23-14-17-32(18-15-23)21-22-10-6-4-7-11-22/h4-13,16,19-20,23,31H,3,14-15,17-18,21H2,1-2H3
InChIKeySNOZZPRPBUYMOW-UHFFFAOYSA-N
XLogP4.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The IUPAC name of 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene (CID 67344251) is 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene.
What is the SMILES notation for 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The canonical SMILES for 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene is CCOC1(C)Nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2N1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The InChIKey is SNOZZPRPBUYMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-3-37-29(2)31-26-20-30-28-25(16-19-33(28)38(35,36)24-12-8-5-9-13-24)27(26)34(29)23-14-17-32(18-15-23)21-22-10-6-4-7-11-22/h4-13,16,19-20,23,31H,3,14-15,17-18,21H2,1-2H3.
What are the key properties of 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene has a molecular weight of 531.68 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene is sourced from PubChem (CID 67344251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).