3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one

C32H36N6O5S — CID 67361882

IUPAC3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@H]4CN(C(=O)CCO)CCN4C)n23)cc1
InChIInChI=1S/C32H36N6O5S/c1-21-5-11-24(12-6-21)44(42,43)37-15-13-25-30(37)33-19-26-29(22-7-9-23(10-8-22)32(2,3)41)34-31(38(25)26)27-20-36(17-16-35(27)4)28(40)14-18-39/h5-13,15,19,27,39,41H,14,16-18,20H2,1-4H3/t27-/m1/s1
InChIKeyVFGQHKNEJNVBGM-HHHXNRCGSA-N
MW616.74 g/mol
LogP3.32
Rot. Bonds7

About 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one

3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one (PubChem CID 67361882) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one
PubChem CID67361882
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Name3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@H]4CN(C(=O)CCO)CCN4C)n23)cc1
InChIInChI=1S/C32H36N6O5S/c1-21-5-11-24(12-6-21)44(42,43)37-15-13-25-30(37)33-19-26-29(22-7-9-23(10-8-22)32(2,3)41)34-31(38(25)26)27-20-36(17-16-35(27)4)28(40)14-18-39/h5-13,15,19,27,39,41H,14,16-18,20H2,1-4H3/t27-/m1/s1
InChIKeyVFGQHKNEJNVBGM-HHHXNRCGSA-N
XLogP3.32
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one (CID 67361882) is 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@H]4CN(C(=O)CCO)CCN4C)n23)cc1.
What is the InChIKey of 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one?
The InChIKey is VFGQHKNEJNVBGM-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-21-5-11-24(12-6-21)44(42,43)37-15-13-25-30(37)33-19-26-29(22-7-9-23(10-8-22)32(2,3)41)34-31(38(25)26)27-20-36(17-16-35(27)4)28(40)14-18-39/h5-13,15,19,27,39,41H,14,16-18,20H2,1-4H3/t27-/m1/s1.
What are the key properties of 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one?
3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one has a molecular weight of 616.74 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(3R)-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]-4-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 67361882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).