5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C28H29N5O2S — CID 162432529

IUPAC5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCn1c(=O)[nH]c2c3c(-c4ccccc4)c(-c4ccc(CN5CCC(S(C)=O)CC5)cc4)[nH]c3ncc21
InChIInChI=1S/C28H29N5O2S/c1-32-22-16-29-27-24(26(22)31-28(32)34)23(19-6-4-3-5-7-19)25(30-27)20-10-8-18(9-11-20)17-33-14-12-21(13-15-33)36(2)35/h3-11,16,21H,12-15,17H2,1-2H3,(H,29,30)(H,31,34)
InChIKeyKIFDQNVEONCPKF-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.42
Rot. Bonds5

About 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 162432529) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID162432529
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCn1c(=O)[nH]c2c3c(-c4ccccc4)c(-c4ccc(CN5CCC(S(C)=O)CC5)cc4)[nH]c3ncc21
InChIInChI=1S/C28H29N5O2S/c1-32-22-16-29-27-24(26(22)31-28(32)34)23(19-6-4-3-5-7-19)25(30-27)20-10-8-18(9-11-20)17-33-14-12-21(13-15-33)36(2)35/h3-11,16,21H,12-15,17H2,1-2H3,(H,29,30)(H,31,34)
InChIKeyKIFDQNVEONCPKF-UHFFFAOYSA-N
XLogP4.42
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one with MolForge

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Related Compounds

10-methyl-4-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-oxane]-11-one
CID 167175390
8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426628
4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
CID 166924053
1'-(1-acetylpiperidin-4-yl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-azetidine]-11-one
CID 164943734
3-[1-[[4-(6-oxo-2-phenyl-1H-pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10152003
1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile
CID 162432469
8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426618
4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide
CID 163737237
8-(4-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426668
3-[1-[[4-[5-(hydroxymethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10174542
4-[3-iodo-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid
CID 162740397
3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11227585

Frequently Asked Questions

What is the IUPAC name of 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 162432529) is 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is Cn1c(=O)[nH]c2c3c(-c4ccccc4)c(-c4ccc(CN5CCC(S(C)=O)CC5)cc4)[nH]c3ncc21.
What is the InChIKey of 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is KIFDQNVEONCPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-32-22-16-29-27-24(26(22)31-28(32)34)23(19-6-4-3-5-7-19)25(30-27)20-10-8-18(9-11-20)17-33-14-12-21(13-15-33)36(2)35/h3-11,16,21H,12-15,17H2,1-2H3,(H,29,30)(H,31,34).
What are the key properties of 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 499.64 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 162432529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).