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

C31H32N8O2 — CID 164943746

IUPAC2-[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
SMILESCC(=O)N1CC(CC#N)(N2CCC3(CC2)C(=O)N(C)c2cnc4[nH]c(-c5cnn(C)c5)c(-c5ccccc5)c4c23)C1
InChIInChI=1S/C31H32N8O2/c1-20(40)38-18-30(19-38,9-12-32)39-13-10-31(11-14-39)26-23(37(3)29(31)41)16-33-28-25(26)24(21-7-5-4-6-8-21)27(35-28)22-15-34-36(2)17-22/h4-8,15-17H,9-11,13-14,18-19H2,1-3H3,(H,33,35)
InChIKeyKXVRJCVGOBSVPS-UHFFFAOYSA-N
MW548.65 g/mol
LogP3.45
Rot. Bonds4

About 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

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 (PubChem CID 164943746) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID164943746
Molecular FormulaC31H32N8O2
Molecular Weight548.65 g/mol
Exact Mass548.26
IUPAC Name2-[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
SMILESCC(=O)N1CC(CC#N)(N2CCC3(CC2)C(=O)N(C)c2cnc4[nH]c(-c5cnn(C)c5)c(-c5ccccc5)c4c23)C1
InChIInChI=1S/C31H32N8O2/c1-20(40)38-18-30(19-38,9-12-32)39-13-10-31(11-14-39)26-23(37(3)29(31)41)16-33-28-25(26)24(21-7-5-4-6-8-21)27(35-28)22-15-34-36(2)17-22/h4-8,15-17H,9-11,13-14,18-19H2,1-3H3,(H,33,35)
InChIKeyKXVRJCVGOBSVPS-UHFFFAOYSA-N
XLogP3.45
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid
CID 175777189
2-(4-fluorophenyl)-2-[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]acetamide
CID 164943789
2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid
CID 175777165
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
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
5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid
CID 175777194
1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175777104
1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one
CID 164943864
5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one
CID 167175420
1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate
CID 164943763
1'-acetyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571062

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC(CC#N)(N2CCC3(CC2)C(=O)N(C)c2cnc4[nH]c(-c5cnn(C)c5)c(-c5ccccc5)c4c23)C1.
What is the InChIKey of 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?
The InChIKey is KXVRJCVGOBSVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-20(40)38-18-30(19-38,9-12-32)39-13-10-31(11-14-39)26-23(37(3)29(31)41)16-33-28-25(26)24(21-7-5-4-6-8-21)27(35-28)22-15-34-36(2)17-22/h4-8,15-17H,9-11,13-14,18-19H2,1-3H3,(H,33,35).
What are the key properties of 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?
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 has a molecular weight of 548.65 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164943746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).