10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C29H32FN5O3 — CID 138649388

IUPAC10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESC/C(F)=C\C=C\Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O
InChIInChI=1S/C29H32FN5O3/c1-18(30)6-5-8-31-23-12-20(16-33(4)27(23)37)21-7-9-32-26(22(21)17-36)35-11-10-34-24(28(35)38)13-19-14-29(2,3)15-25(19)34/h5-9,12-13,16,31,36H,10-11,14-15,17H2,1-4H3/b8-5+,18-6+
InChIKeyVOGUXLPWGOXVGS-TYRBQJMDSA-N
MW517.61 g/mol
LogP4.33
Rot. Bonds6

About 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 138649388) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID138649388
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESC/C(F)=C\C=C\Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O
InChIInChI=1S/C29H32FN5O3/c1-18(30)6-5-8-31-23-12-20(16-33(4)27(23)37)21-7-9-32-26(22(21)17-36)35-11-10-34-24(28(35)38)13-19-14-29(2,3)15-25(19)34/h5-9,12-13,16,31,36H,10-11,14-15,17H2,1-4H3/b8-5+,18-6+
InChIKeyVOGUXLPWGOXVGS-TYRBQJMDSA-N
XLogP4.33
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Related Compounds

10-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71558088
N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclobutanecarboxamide
CID 90646480
10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(trifluoromethyl)pyridazin-3-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71556960
10-[4-[5-[(1,3-dimethylpyrazolo[3,4-c]pyridin-5-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71557111
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 130393431
N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]prop-2-enamide;ethane
CID 144855219
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-methyliodanuidylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 164540220
10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 146919397
(E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide
CID 163548996
[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
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684507
(2Z)-N'-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide
CID 138649385

Frequently Asked Questions

What is the IUPAC name of 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 138649388) is 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is C/C(F)=C\C=C\Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O.
What is the InChIKey of 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is VOGUXLPWGOXVGS-TYRBQJMDSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-18(30)6-5-8-31-23-12-20(16-33(4)27(23)37)21-7-9-32-26(22(21)17-36)35-11-10-34-24(28(35)38)13-19-14-29(2,3)15-25(19)34/h5-9,12-13,16,31,36H,10-11,14-15,17H2,1-4H3/b8-5+,18-6+.
What are the key properties of 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 517.61 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5-[[(1E,3E)-4-fluoropenta-1,3-dienyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 138649388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).