9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one

C55H64N10O4S — CID 157475221

IUPAC9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1.Cc1ccc(S(=O)(=O)n2ccc3c(CN4C(=O)CCCC45CCN(c4nc(C)cc(C)n4)CC5)cccc32)cc1
InChIInChI=1S/C31H35N5O3S.C24H29N5O/c1-22-9-11-26(12-10-22)40(38,39)36-17-13-27-25(6-4-7-28(27)36)21-35-29(37)8-5-14-31(35)15-18-34(19-16-31)30-32-23(2)20-24(3)33-30;1-17-15-18(2)27-23(26-17)28-13-10-24(11-14-28)9-4-7-22(30)29(24)16-19-5-3-6-21-20(19)8-12-25-21/h4,6-7,9-13,17,20H,5,8,14-16,18-19,21H2,1-3H3;3,5-6,8,12,15,25H,4,7,9-11,13-14,16H2,1-2H3
InChIKeyBVMVBOGCVOOUNT-UHFFFAOYSA-N
MW961.25 g/mol
LogP9.27
Rot. Bonds8

About 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one

9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 157475221) has the molecular formula C55H64N10O4S and a molecular weight of 961.25 g/mol. Its IUPAC name is 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID157475221
Molecular FormulaC55H64N10O4S
Molecular Weight961.25 g/mol
Exact Mass960.48
IUPAC Name9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1.Cc1ccc(S(=O)(=O)n2ccc3c(CN4C(=O)CCCC45CCN(c4nc(C)cc(C)n4)CC5)cccc32)cc1
InChIInChI=1S/C31H35N5O3S.C24H29N5O/c1-22-9-11-26(12-10-22)40(38,39)36-17-13-27-25(6-4-7-28(27)36)21-35-29(37)8-5-14-31(35)15-18-34(19-16-31)30-32-23(2)20-24(3)33-30;1-17-15-18(2)27-23(26-17)28-13-10-24(11-14-28)9-4-7-22(30)29(24)16-19-5-3-6-21-20(19)8-12-25-21/h4,6-7,9-13,17,20H,5,8,14-16,18-19,21H2,1-3H3;3,5-6,8,12,15,25H,4,7,9-11,13-14,16H2,1-2H3
InChIKeyBVMVBOGCVOOUNT-UHFFFAOYSA-N
XLogP9.27
TPSA153.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.25
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one with MolForge

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Related Compounds

1-((1H-indol-4-yl)methyl)-9-(4,6-dimethylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
CID 56970626
3-(1H-indol-3-yl)-N-[4-(2-pyrimidinylsulfamoyl)phenyl]propanamide
CID 2161504
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide
CID 156868224
(4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide
CID 162144827
N-[(3S,5R)-5-[[4-[7-[3-[2-[[(3S,6R)-6-propan-2-ylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl]sulfonyl-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propanamide
CID 169882918
3-[1-Methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione
CID 171565408
3-[1-Methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione
CID 177057140
3-[6-[1-[[2-Fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione
CID 177057192
4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 24872251
1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
CID 56968454
1-[(2-methyl-1H-indol-4-yl)methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
CID 56970207
4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466305

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one (CID 157475221) is 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one is Cc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1.Cc1ccc(S(=O)(=O)n2ccc3c(CN4C(=O)CCCC45CCN(c4nc(C)cc(C)n4)CC5)cccc32)cc1.
What is the InChIKey of 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is BVMVBOGCVOOUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S.C24H29N5O/c1-22-9-11-26(12-10-22)40(38,39)36-17-13-27-25(6-4-7-28(27)36)21-35-29(37)8-5-14-31(35)15-18-34(19-16-31)30-32-23(2)20-24(3)33-30;1-17-15-18(2)27-23(26-17)28-13-10-24(11-14-28)9-4-7-22(30)29(24)16-19-5-3-6-21-20(19)8-12-25-21/h4,6-7,9-13,17,20H,5,8,14-16,18-19,21H2,1-3H3;3,5-6,8,12,15,25H,4,7,9-11,13-14,16H2,1-2H3.
What are the key properties of 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one?
9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 961.25 g/mol, XLogP of 9.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dimethylpyrimidin-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one;9-(4,6-dimethylpyrimidin-2-yl)-1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 157475221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).