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

C28H33N7O — CID 158946471

IUPAC2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILES[2H]c1ccc2c(N3C[C@H](CN4CCN(c5ccc6c(n5)CN[C@@H]6C)CC4)O[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C28H33N7O/c1-19-16-35(26-7-5-21(14-29)28-24(26)4-3-9-30-28)18-22(36-19)17-33-10-12-34(13-11-33)27-8-6-23-20(2)31-15-25(23)32-27/h3-9,19-20,22,31H,10-13,15-18H2,1-2H3/t19-,20-,22+/m1/s1/i9D
InChIKeyJKWQGBOXVFRAMU-LDXPSDKDSA-N
MW484.63 g/mol
LogP3.08
Rot. Bonds4

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

2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 158946471) has the molecular formula C28H33N7O and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
PubChem CID158946471
Molecular FormulaC28H33N7O
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILES[2H]c1ccc2c(N3C[C@H](CN4CCN(c5ccc6c(n5)CN[C@@H]6C)CC4)O[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C28H33N7O/c1-19-16-35(26-7-5-21(14-29)28-24(26)4-3-9-30-28)18-22(36-19)17-33-10-12-34(13-11-33)27-8-6-23-20(2)31-15-25(23)32-27/h3-9,19-20,22,31H,10-13,15-18H2,1-2H3/t19-,20-,22+/m1/s1/i9D
InChIKeyJKWQGBOXVFRAMU-LDXPSDKDSA-N
XLogP3.08
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

5-[(2S,6R)-2-[[4-[6-(4-aminopiperidin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 156702824
5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile
CID 156702807
2,3-dideuterio-8-[(2R,6S)-2-methyl-6-[[4-[(8R)-8-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoxaline-5-carbonitrile;2,3-dideuterio-8-[(2R,6S)-2-methyl-6-[[4-[(8S)-8-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoxaline-5-carbonitrile
CID 157434968
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976
1-methyl-4-[2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]-1,8-naphthyridin-2-one
CID 146276001
5-[(2R,6S)-2-methyl-6-[[4-[(7S)-7-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 159190451
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 162500943
5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275782
5-[2-methyl-6-[[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275701
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (CID 158946471) is 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is [2H]c1ccc2c(N3C[C@H](CN4CCN(c5ccc6c(n5)CN[C@@H]6C)CC4)O[C@H](C)C3)ccc(C#N)c2n1.
What is the InChIKey of 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is JKWQGBOXVFRAMU-LDXPSDKDSA-N. The full InChI is InChI=1S/C28H33N7O/c1-19-16-35(26-7-5-21(14-29)28-24(26)4-3-9-30-28)18-22(36-19)17-33-10-12-34(13-11-33)27-8-6-23-20(2)31-15-25(23)32-27/h3-9,19-20,22,31H,10-13,15-18H2,1-2H3/t19-,20-,22+/m1/s1/i9D.
What are the key properties of 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 484.63 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 158946471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).