4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C30H41N5O5S — CID 123918281

IUPAC4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCNS(=O)(=O)NC1C2CC(c3c2c(O)n(CC2CCCC2CN2CCC(c4noc5ccccc45)CC2)c3O)C1C
InChIInChI=1S/C30H41N5O5S/c1-17-22-14-23(27(17)33-41(38,39)31-2)26-25(22)29(36)35(30(26)37)16-20-7-5-6-19(20)15-34-12-10-18(11-13-34)28-21-8-3-4-9-24(21)40-32-28/h3-4,8-9,17-20,22-23,27,31,33,36-37H,5-7,10-16H2,1-2H3
InChIKeyMZULWUMZUMZGGN-UHFFFAOYSA-N
MW583.76 g/mol
LogP3.98
Rot. Bonds8

About 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123918281) has the molecular formula C30H41N5O5S and a molecular weight of 583.76 g/mol. Its IUPAC name is 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID123918281
Molecular FormulaC30H41N5O5S
Molecular Weight583.76 g/mol
Exact Mass583.28
IUPAC Name4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCNS(=O)(=O)NC1C2CC(c3c2c(O)n(CC2CCCC2CN2CCC(c4noc5ccccc45)CC2)c3O)C1C
InChIInChI=1S/C30H41N5O5S/c1-17-22-14-23(27(17)33-41(38,39)31-2)26-25(22)29(36)35(30(26)37)16-20-7-5-6-19(20)15-34-12-10-18(11-13-34)28-21-8-3-4-9-24(21)40-32-28/h3-4,8-9,17-20,22-23,27,31,33,36-37H,5-7,10-16H2,1-2H3
InChIKeyMZULWUMZUMZGGN-UHFFFAOYSA-N
XLogP3.98
TPSA132.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol with MolForge

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Related Compounds

4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 123736073
4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 50903229
4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 70802323
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 15941056
3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride
CID 13076451
4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol
CID 123622261
4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 123281808
3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione
CID 20707055
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
CID 70410215
8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123173773

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123918281) is 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is CNS(=O)(=O)NC1C2CC(c3c2c(O)n(CC2CCCC2CN2CCC(c4noc5ccccc45)CC2)c3O)C1C.
What is the InChIKey of 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is MZULWUMZUMZGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O5S/c1-17-22-14-23(27(17)33-41(38,39)31-2)26-25(22)29(36)35(30(26)37)16-20-7-5-6-19(20)15-34-12-10-18(11-13-34)28-21-8-3-4-9-24(21)40-32-28/h3-4,8-9,17-20,22-23,27,31,33,36-37H,5-7,10-16H2,1-2H3.
What are the key properties of 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 583.76 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-8-methyl-9-(methylsulfamoylamino)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123918281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).