5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile

C27H31N7O — CID 146442931

IUPAC5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2Cc3cc(N4CCNCC4)cnc3C2)O1
InChIInChI=1S/C27H31N7O/c1-19-14-34(26-5-4-20(12-28)27-24(26)3-2-6-30-27)17-23(35-19)16-32-15-21-11-22(13-31-25(21)18-32)33-9-7-29-8-10-33/h2-6,11,13,19,23,29H,7-10,14-18H2,1H3/t19-,23+/m1/s1
InChIKeyUZNOVKZDONZERB-XXBNENTESA-N
MW469.59 g/mol
LogP2.52
Rot. Bonds4

About 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 146442931) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
PubChem CID146442931
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2Cc3cc(N4CCNCC4)cnc3C2)O1
InChIInChI=1S/C27H31N7O/c1-19-14-34(26-5-4-20(12-28)27-24(26)3-2-6-30-27)17-23(35-19)16-32-15-21-11-22(13-31-25(21)18-32)33-9-7-29-8-10-33/h2-6,11,13,19,23,29H,7-10,14-18H2,1H3/t19-,23+/m1/s1
InChIKeyUZNOVKZDONZERB-XXBNENTESA-N
XLogP2.52
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile (CID 146442931) is 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2Cc3cc(N4CCNCC4)cnc3C2)O1.
What is the InChIKey of 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is UZNOVKZDONZERB-XXBNENTESA-N. The full InChI is InChI=1S/C27H31N7O/c1-19-14-34(26-5-4-20(12-28)27-24(26)3-2-6-30-27)17-23(35-19)16-32-15-21-11-22(13-31-25(21)18-32)33-9-7-29-8-10-33/h2-6,11,13,19,23,29H,7-10,14-18H2,1H3/t19-,23+/m1/s1.
What are the key properties of 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 146442931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).