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

C29H29N5O4S — CID 67345410

IUPAC[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate
SMILESCC(=O)OC(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H29N5O4S/c1-20(35)38-27(22-12-15-33(16-13-22)19-21-8-4-2-5-9-21)28-31-25-18-30-29-24(26(25)32-28)14-17-34(29)39(36,37)23-10-6-3-7-11-23/h2-11,14,17-18,22,27H,12-13,15-16,19H2,1H3,(H,31,32)
InChIKeyRAHONNIMJQAYAV-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.67
Rot. Bonds7

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

[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate (PubChem CID 67345410) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate.

Molecular Properties

Compound Name[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate
PubChem CID67345410
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Name[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate
SMILESCC(=O)OC(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H29N5O4S/c1-20(35)38-27(22-12-15-33(16-13-22)19-21-8-4-2-5-9-21)28-31-25-18-30-29-24(26(25)32-28)14-17-34(29)39(36,37)23-10-6-3-7-11-23/h2-11,14,17-18,22,27H,12-13,15-16,19H2,1H3,(H,31,32)
InChIKeyRAHONNIMJQAYAV-UHFFFAOYSA-N
XLogP4.67
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate?
The IUPAC name of [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate (CID 67345410) is [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate.
What is the SMILES notation for [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate?
The canonical SMILES for [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate is CC(=O)OC(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate?
The InChIKey is RAHONNIMJQAYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-20(35)38-27(22-12-15-33(16-13-22)19-21-8-4-2-5-9-21)28-31-25-18-30-29-24(26(25)32-28)14-17-34(29)39(36,37)23-10-6-3-7-11-23/h2-11,14,17-18,22,27H,12-13,15-16,19H2,1H3,(H,31,32).
What are the key properties of [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate?
[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate has a molecular weight of 543.65 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] acetate is sourced from PubChem (CID 67345410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).