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

C33H36N4O3S — CID 167175390

IUPAC10-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
SMILESCN1C(=O)C2(CCOCC2)c2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)=O)CC4)cc3)c(-c3ccccc3)c21
InChIInChI=1S/C33H36N4O3S/c1-36-26-20-34-31-28(29(26)33(32(36)38)14-18-40-19-15-33)27(23-6-4-3-5-7-23)30(35-31)24-10-8-22(9-11-24)21-37-16-12-25(13-17-37)41(2)39/h3-11,20,25H,12-19,21H2,1-2H3,(H,34,35)
InChIKeyFBXSSEWGQXJDQQ-UHFFFAOYSA-N
MW568.74 g/mol
LogP5.26
Rot. Bonds5

About 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

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 (PubChem CID 167175390) has the molecular formula C33H36N4O3S and a molecular weight of 568.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID167175390
Molecular FormulaC33H36N4O3S
Molecular Weight568.74 g/mol
Exact Mass568.25
IUPAC Name10-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
SMILESCN1C(=O)C2(CCOCC2)c2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)=O)CC4)cc3)c(-c3ccccc3)c21
InChIInChI=1S/C33H36N4O3S/c1-36-26-20-34-31-28(29(26)33(32(36)38)14-18-40-19-15-33)27(23-6-4-3-5-7-23)30(35-31)24-10-8-22(9-11-24)21-37-16-12-25(13-17-37)41(2)39/h3-11,20,25H,12-19,21H2,1-2H3,(H,34,35)
InChIKeyFBXSSEWGQXJDQQ-UHFFFAOYSA-N
XLogP5.26
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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'-(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
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
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
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
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
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
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-(6-oxo-2-phenyl-1H-pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10152003
1-benzyl-N-[(4-methyloxan-4-yl)methyl]pyrrolidin-3-amine
CID 103748644
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 108737815
N-(1-benzylpiperidin-4-yl)-4-phenyloxane-4-carboxamide
CID 39895770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C2(CCOCC2)c2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)=O)CC4)cc3)c(-c3ccccc3)c21.
What is the InChIKey of 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?
The InChIKey is FBXSSEWGQXJDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3S/c1-36-26-20-34-31-28(29(26)33(32(36)38)14-18-40-19-15-33)27(23-6-4-3-5-7-23)30(35-31)24-10-8-22(9-11-24)21-37-16-12-25(13-17-37)41(2)39/h3-11,20,25H,12-19,21H2,1-2H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 568.74 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167175390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).