3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)

C65H89F2N11O8 — CID 170603197

IUPAC3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)
SMILESCC1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)CCN1.CC1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)CCN1.CN1CCOCC1.CN1CCOCC1.COc1cc(C#N)cc(OC)c1
InChIInChI=1S/2C23H29FN4O2.C9H9NO2.2C5H11NO/c2*1-15-12-27(9-8-25-15)13-20(29)28-14-23(2,3)21-19(28)11-17(22(30)26-21)10-16-4-6-18(24)7-5-16;1-11-8-3-7(6-10)4-9(5-8)12-2;2*1-6-2-4-7-5-3-6/h2*4-7,11,15,25H,8-10,12-14H2,1-3H3,(H,26,30);3-5H,1-2H3;2*2-5H2,1H3
InChIKeyZHYAAZTVFPRIQV-UHFFFAOYSA-N
MW1190.49 g/mol
LogP5.52
Rot. Bonds10

About 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)

3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine) (PubChem CID 170603197) has the molecular formula C65H89F2N11O8 and a molecular weight of 1190.49 g/mol. Its IUPAC name is 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine).

Molecular Properties

Compound Name3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)
PubChem CID170603197
Molecular FormulaC65H89F2N11O8
Molecular Weight1190.49 g/mol
Exact Mass1189.69
IUPAC Name3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)
SMILESCC1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)CCN1.CC1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)CCN1.CN1CCOCC1.CN1CCOCC1.COc1cc(C#N)cc(OC)c1
InChIInChI=1S/2C23H29FN4O2.C9H9NO2.2C5H11NO/c2*1-15-12-27(9-8-25-15)13-20(29)28-14-23(2,3)21-19(28)11-17(22(30)26-21)10-16-4-6-18(24)7-5-16;1-11-8-3-7(6-10)4-9(5-8)12-2;2*1-6-2-4-7-5-3-6/h2*4-7,11,15,25H,8-10,12-14H2,1-3H3,(H,26,30);3-5H,1-2H3;2*2-5H2,1H3
InChIKeyZHYAAZTVFPRIQV-UHFFFAOYSA-N
XLogP5.52
TPSA204.07 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.49
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine) with MolForge

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Related Compounds

1,3-dimethoxybenzene;6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one;6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one;bis(4-methylmorpholine);2-(3-methylpiperazin-1-yl)acetaldehyde
CID 170603024
6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one
CID 126541552
6-butyl-3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 126541637
[3-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-(3,4-dimethylpiperazin-1-yl)methanone;1-ethyl-3-methylpiperazine;6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one;6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridine-1-carbaldehyde
CID 170603612
CID 170603487
CID 170603487
(2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 118169723
4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[4-[[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide
CID 170342999
(2R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide
CID 170342851
N-[(3S)-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide
CID 170342871
(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[3-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]-2,2-dimethylpropyl]morpholine-2-carboxamide
CID 170342890
1,14-bis[(3R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,14-dione
CID 170342811
(2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
CID 126506370

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)?
The IUPAC name of 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine) (CID 170603197) is 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine).
What is the SMILES notation for 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)?
The canonical SMILES for 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine) is CC1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)CCN1.CC1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)CCN1.CN1CCOCC1.CN1CCOCC1.COc1cc(C#N)cc(OC)c1.
What is the InChIKey of 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)?
The InChIKey is ZHYAAZTVFPRIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H29FN4O2.C9H9NO2.2C5H11NO/c2*1-15-12-27(9-8-25-15)13-20(29)28-14-23(2,3)21-19(28)11-17(22(30)26-21)10-16-4-6-18(24)7-5-16;1-11-8-3-7(6-10)4-9(5-8)12-2;2*1-6-2-4-7-5-3-6/h2*4-7,11,15,25H,8-10,12-14H2,1-3H3,(H,26,30);3-5H,1-2H3;2*2-5H2,1H3.
What are the key properties of 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)?
3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine) has a molecular weight of 1190.49 g/mol, XLogP of 5.52, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine) is sourced from PubChem (CID 170603197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).