5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C30H37N7O — CID 146275710

IUPAC5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3cnc4c(c3)CNCC4)C(C)(C)C2)O1
InChIInChI=1S/C30H37N7O/c1-21-17-36(28-7-6-22(14-31)29-26(28)5-4-9-33-29)19-25(38-21)18-35-11-12-37(30(2,3)20-35)24-13-23-15-32-10-8-27(23)34-16-24/h4-7,9,13,16,21,25,32H,8,10-12,15,17-20H2,1-3H3/t21-,25+/m1/s1
InChIKeyPPPFUCIYSGZTHZ-BWKNWUBXSA-N
MW511.67 g/mol
LogP3.34
Rot. Bonds4

About 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 146275710) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID146275710
Molecular FormulaC30H37N7O
Molecular Weight511.67 g/mol
Exact Mass511.31
IUPAC Name5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3cnc4c(c3)CNCC4)C(C)(C)C2)O1
InChIInChI=1S/C30H37N7O/c1-21-17-36(28-7-6-22(14-31)29-26(28)5-4-9-33-29)19-25(38-21)18-35-11-12-37(30(2,3)20-35)24-13-23-15-32-10-8-27(23)34-16-24/h4-7,9,13,16,21,25,32H,8,10-12,15,17-20H2,1-3H3/t21-,25+/m1/s1
InChIKeyPPPFUCIYSGZTHZ-BWKNWUBXSA-N
XLogP3.34
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

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
5-[(2R,6S)-2-methyl-6-[[8-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275872
5-[(2R,6S)-2-methyl-6-[[4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275969
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
5-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976
5-[(2S,6R)-2-[[(7aR)-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 162103581
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,6S)-2-methyl-6-[[3-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-3,7-diazabicyclo[4.2.0]octan-7-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275919
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 146275710) is 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3cnc4c(c3)CNCC4)C(C)(C)C2)O1.
What is the InChIKey of 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is PPPFUCIYSGZTHZ-BWKNWUBXSA-N. The full InChI is InChI=1S/C30H37N7O/c1-21-17-36(28-7-6-22(14-31)29-26(28)5-4-9-33-29)19-25(38-21)18-35-11-12-37(30(2,3)20-35)24-13-23-15-32-10-8-27(23)34-16-24/h4-7,9,13,16,21,25,32H,8,10-12,15,17-20H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 511.67 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 146275710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).