1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone

C32H35N5O4S — CID 67362692

IUPAC1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cc2nc(-c3ccc(C(C)(C)O)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1
InChIInChI=1S/C32H35N5O4S/c1-21-7-13-26(14-8-21)42(40,41)36-17-15-27-31(36)33-19-28-30(24-9-11-25(12-10-24)32(3,4)39)34-29(37(27)28)18-23-6-5-16-35(20-23)22(2)38/h7-15,17,19,23,39H,5-6,16,18,20H2,1-4H3
InChIKeyXVZSMOKBZTVTBE-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.92
Rot. Bonds6

About 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone

1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 67362692) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone
PubChem CID67362692
Molecular FormulaC32H35N5O4S
Molecular Weight585.73 g/mol
Exact Mass585.24
IUPAC Name1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cc2nc(-c3ccc(C(C)(C)O)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1
InChIInChI=1S/C32H35N5O4S/c1-21-7-13-26(14-8-21)42(40,41)36-17-15-27-31(36)33-19-28-30(24-9-11-25(12-10-24)32(3,4)39)34-29(37(27)28)18-23-6-5-16-35(20-23)22(2)38/h7-15,17,19,23,39H,5-6,16,18,20H2,1-4H3
InChIKeyXVZSMOKBZTVTBE-UHFFFAOYSA-N
XLogP4.92
TPSA109.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone (CID 67362692) is 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(Cc2nc(-c3ccc(C(C)(C)O)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1.
What is the InChIKey of 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is XVZSMOKBZTVTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-21-7-13-26(14-8-21)42(40,41)36-17-15-27-31(36)33-19-28-30(24-9-11-25(12-10-24)32(3,4)39)34-29(37(27)28)18-23-6-5-16-35(20-23)22(2)38/h7-15,17,19,23,39H,5-6,16,18,20H2,1-4H3.
What are the key properties of 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone?
1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 585.73 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67362692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).