1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

C30H42FN5O3 — CID 126502413

IUPAC1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIInChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)28-26(36)11-23(29(38)33-28)10-22-6-8-24(31)9-7-22/h6-9,11,19-21,25,32H,10,12-18H2,1-5H3,(H,33,38)/t19-,20-,21-,25-/m1/s1
InChIKeyUTMCMXIOJGWCTJ-QTDDQOEGSA-N
MW539.70 g/mol
LogP2.50
Rot. Bonds6

About 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 126502413) has the molecular formula C30H42FN5O3 and a molecular weight of 539.70 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
PubChem CID126502413
Molecular FormulaC30H42FN5O3
Molecular Weight539.70 g/mol
Exact Mass539.33
IUPAC Name1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIInChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)28-26(36)11-23(29(38)33-28)10-22-6-8-24(31)9-7-22/h6-9,11,19-21,25,32H,10,12-18H2,1-5H3,(H,33,38)/t19-,20-,21-,25-/m1/s1
InChIKeyUTMCMXIOJGWCTJ-QTDDQOEGSA-N
XLogP2.50
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
CID 126502417
1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one
CID 126502421
(2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
CID 11273805
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(morpholinomethyl)piperazin-2-one
CID 25056005
N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide
CID 23625787
(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-1-(2-morpholinoethyl)piperazin-2-one
CID 54580576
N-benzyl-2-(4-fluorophenyl)-2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]acetamide
CID 53384011
N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-2-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]-3-phenylpropanamide diiodide
CID 44362991
(2E)-N-[2-(4-{Methyl[2-(morpholin-4-YL)ethyl]amino}piperidin-1-YL)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 45106214
(2S,4R)-N-(3-morpholin-4-ylpropyl)-4-(2-phenylethyl)piperidine-2-carboxamide
CID 156010585
2-fluoro-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]benzamide
CID 43816597
(2S,2''S)-N,N''-(oxybis(ethane-2,1-diyl))bis(4-(((2R,5R)-1-(2-(6-(4-fluorobenzyl)-3,3-dimethyl-5-oxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl)-5-methylpiperazin-2-yl)methyl)morpholine-2-carboxamide)
CID 170342785

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (CID 126502413) is 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1.
What is the InChIKey of 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is UTMCMXIOJGWCTJ-QTDDQOEGSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)28-26(36)11-23(29(38)33-28)10-22-6-8-24(31)9-7-22/h6-9,11,19-21,25,32H,10,12-18H2,1-5H3,(H,33,38)/t19-,20-,21-,25-/m1/s1.
What are the key properties of 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 539.70 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 126502413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).