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]-1-morpholin-4-ylethanone

C32H34N6O4S — CID 67343000

IUPAC2-[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]-1-morpholin-4-ylethanone
SMILESO=C(Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C32H34N6O4S/c39-30(36-17-19-42-20-18-36)21-29-34-28-22-33-32-27(13-16-37(32)43(40,41)26-9-5-2-6-10-26)31(28)38(29)25-11-14-35(15-12-25)23-24-7-3-1-4-8-24/h1-10,13,16,22,25H,11-12,14-15,17-21,23H2
InChIKeyGLPJLDXDZQSUKF-UHFFFAOYSA-N
MW598.73 g/mol
LogP3.86
Rot. Bonds7

About 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]-1-morpholin-4-ylethanone

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]-1-morpholin-4-ylethanone (PubChem CID 67343000) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is 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]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[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]-1-morpholin-4-ylethanone
PubChem CID67343000
Molecular FormulaC32H34N6O4S
Molecular Weight598.73 g/mol
Exact Mass598.24
IUPAC Name2-[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]-1-morpholin-4-ylethanone
SMILESO=C(Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C32H34N6O4S/c39-30(36-17-19-42-20-18-36)21-29-34-28-22-33-32-27(13-16-37(32)43(40,41)26-9-5-2-6-10-26)31(28)38(29)25-11-14-35(15-12-25)23-24-7-3-1-4-8-24/h1-10,13,16,22,25H,11-12,14-15,17-21,23H2
InChIKeyGLPJLDXDZQSUKF-UHFFFAOYSA-N
XLogP3.86
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1-morpholin-4-ylethanone?
The IUPAC name of 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]-1-morpholin-4-ylethanone (CID 67343000) is 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]-1-morpholin-4-ylethanone.
What is the SMILES notation for 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]-1-morpholin-4-ylethanone?
The canonical SMILES for 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]-1-morpholin-4-ylethanone is O=C(Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1)N1CCOCC1.
What is the InChIKey of 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]-1-morpholin-4-ylethanone?
The InChIKey is GLPJLDXDZQSUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4S/c39-30(36-17-19-42-20-18-36)21-29-34-28-22-33-32-27(13-16-37(32)43(40,41)26-9-5-2-6-10-26)31(28)38(29)25-11-14-35(15-12-25)23-24-7-3-1-4-8-24/h1-10,13,16,22,25H,11-12,14-15,17-21,23H2.
What are the key properties of 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]-1-morpholin-4-ylethanone?
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]-1-morpholin-4-ylethanone has a molecular weight of 598.73 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-morpholin-4-ylethanone is sourced from PubChem (CID 67343000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).