2-[7-(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]-1-morpholin-4-ylethanone

C32H34N6O4S — CID 67343003

IUPAC2-[7-(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]-1-morpholin-4-ylethanone
SMILESO=C(Cc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C32H34N6O4S/c39-28(37-17-19-42-20-18-37)21-27-34-29-30(38(27)24-12-15-36(16-13-24)22-23-7-3-1-4-8-23)26-11-14-33-31(26)35-32(29)43(40,41)25-9-5-2-6-10-25/h1-11,14,24H,12-13,15-22H2,(H,33,35)
InChIKeyWZMUDKUNYVIZLE-UHFFFAOYSA-N
MW598.73 g/mol
LogP3.98
Rot. Bonds7

About 2-[7-(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]-1-morpholin-4-ylethanone

2-[7-(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]-1-morpholin-4-ylethanone (PubChem CID 67343003) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[7-(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]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[7-(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]-1-morpholin-4-ylethanone
PubChem CID67343003
Molecular FormulaC32H34N6O4S
Molecular Weight598.73 g/mol
Exact Mass598.24
IUPAC Name2-[7-(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]-1-morpholin-4-ylethanone
SMILESO=C(Cc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C32H34N6O4S/c39-28(37-17-19-42-20-18-37)21-27-34-29-30(38(27)24-12-15-36(16-13-24)22-23-7-3-1-4-8-23)26-11-14-33-31(26)35-32(29)43(40,41)25-9-5-2-6-10-25/h1-11,14,24H,12-13,15-22H2,(H,33,35)
InChIKeyWZMUDKUNYVIZLE-UHFFFAOYSA-N
XLogP3.98
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-(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]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(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]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[7-(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]-1-morpholin-4-ylethanone (CID 67343003) is 2-[7-(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]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[7-(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]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[7-(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]-1-morpholin-4-ylethanone is O=C(Cc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1)N1CCOCC1.
What is the InChIKey of 2-[7-(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]-1-morpholin-4-ylethanone?
The InChIKey is WZMUDKUNYVIZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4S/c39-28(37-17-19-42-20-18-37)21-27-34-29-30(38(27)24-12-15-36(16-13-24)22-23-7-3-1-4-8-23)26-11-14-33-31(26)35-32(29)43(40,41)25-9-5-2-6-10-25/h1-11,14,24H,12-13,15-22H2,(H,33,35).
What are the key properties of 2-[7-(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]-1-morpholin-4-ylethanone?
2-[7-(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]-1-morpholin-4-ylethanone has a molecular weight of 598.73 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(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]-1-morpholin-4-ylethanone is sourced from PubChem (CID 67343003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).