[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

C31H35N7O4 — CID 86684403

IUPAC[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(C)n(C)n3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C31H35N7O4/c1-18-11-27(34-36(18)6)33-24-12-21(16-35(5)29(24)40)22-7-8-32-28(23(22)17-42-19(2)39)38-10-9-37-25(30(38)41)13-20-14-31(3,4)15-26(20)37/h7-8,11-13,16H,9-10,14-15,17H2,1-6H3,(H,33,34)
InChIKeyKQHZHPOWBRAKFE-UHFFFAOYSA-N
MW569.67 g/mol
LogP3.88
Rot. Bonds6

About [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684403) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
PubChem CID86684403
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC Name[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(C)n(C)n3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C31H35N7O4/c1-18-11-27(34-36(18)6)33-24-12-21(16-35(5)29(24)40)22-7-8-32-28(23(22)17-42-19(2)39)38-10-9-37-25(30(38)41)13-20-14-31(3,4)15-26(20)37/h7-8,11-13,16H,9-10,14-15,17H2,1-6H3,(H,33,34)
InChIKeyKQHZHPOWBRAKFE-UHFFFAOYSA-N
XLogP3.88
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684403) is [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc(C)n(C)n3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The InChIKey is KQHZHPOWBRAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-18-11-27(34-36(18)6)33-24-12-21(16-35(5)29(24)40)22-7-8-32-28(23(22)17-42-19(2)39)38-10-9-37-25(30(38)41)13-20-14-31(3,4)15-26(20)37/h7-8,11-13,16H,9-10,14-15,17H2,1-6H3,(H,33,34).
What are the key properties of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 569.67 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).