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

C38H44N6O4S — CID 164943734

IUPAC1'-(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
SMILESCC(=O)N1CCC(N2CC3(C2)C(=O)N(C)c2cnc4[nH]c(-c5ccc(CN6CCC(S(C)(=O)=O)CC6)cc5)c(-c5ccccc5)c4c23)CC1
InChIInChI=1S/C38H44N6O4S/c1-25(45)43-19-13-29(14-20-43)44-23-38(24-44)34-31(41(2)37(38)46)21-39-36-33(34)32(27-7-5-4-6-8-27)35(40-36)28-11-9-26(10-12-28)22-42-17-15-30(16-18-42)49(3,47)48/h4-12,21,29-30H,13-20,22-24H2,1-3H3,(H,39,40)
InChIKeyKZLGGLBAEGUFEF-UHFFFAOYSA-N
MW680.88 g/mol
LogP4.45
Rot. Bonds6

About 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

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 (PubChem CID 164943734) has the molecular formula C38H44N6O4S and a molecular weight of 680.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-(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
PubChem CID164943734
Molecular FormulaC38H44N6O4S
Molecular Weight680.88 g/mol
Exact Mass680.31
IUPAC Name1'-(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
SMILESCC(=O)N1CCC(N2CC3(C2)C(=O)N(C)c2cnc4[nH]c(-c5ccc(CN6CCC(S(C)(=O)=O)CC6)cc5)c(-c5ccccc5)c4c23)CC1
InChIInChI=1S/C38H44N6O4S/c1-25(45)43-19-13-29(14-20-43)44-23-38(24-44)34-31(41(2)37(38)46)21-39-36-33(34)32(27-7-5-4-6-8-27)35(40-36)28-11-9-26(10-12-28)22-42-17-15-30(16-18-42)49(3,47)48/h4-12,21,29-30H,13-20,22-24H2,1-3H3,(H,39,40)
InChIKeyKZLGGLBAEGUFEF-UHFFFAOYSA-N
XLogP4.45
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.88
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-[1-acetyl-3-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]azetidin-3-yl]acetonitrile
CID 164943746
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
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
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
10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 162740452
2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 164551753
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
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
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-phenylphenyl)ethanone
CID 90585167

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(N2CC3(C2)C(=O)N(C)c2cnc4[nH]c(-c5ccc(CN6CCC(S(C)(=O)=O)CC6)cc5)c(-c5ccccc5)c4c23)CC1.
What is the InChIKey of 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?
The InChIKey is KZLGGLBAEGUFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O4S/c1-25(45)43-19-13-29(14-20-43)44-23-38(24-44)34-31(41(2)37(38)46)21-39-36-33(34)32(27-7-5-4-6-8-27)35(40-36)28-11-9-26(10-12-28)22-42-17-15-30(16-18-42)49(3,47)48/h4-12,21,29-30H,13-20,22-24H2,1-3H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 680.88 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164943734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).