2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile

C30H40N6O — CID 166818627

IUPAC2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1cc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3c1CCCC3)C2
InChIInChI=1S/C30H40N6O/c1-34-15-5-8-25(34)21-37-29-18-23-19-35(28-10-4-7-22-6-2-3-9-26(22)28)16-12-27(23)30(33-29)36-17-14-32-24(20-36)11-13-31/h4,7,10,18,24-25,32H,2-3,5-6,8-9,11-12,14-17,19-21H2,1H3/t24-,25-/m0/s1
InChIKeyVNMAGVVJYCQMDI-DQEYMECFSA-N
MW500.69 g/mol
LogP3.69
Rot. Bonds6

About 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile (PubChem CID 166818627) has the molecular formula C30H40N6O and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile
PubChem CID166818627
Molecular FormulaC30H40N6O
Molecular Weight500.69 g/mol
Exact Mass500.33
IUPAC Name2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1cc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3c1CCCC3)C2
InChIInChI=1S/C30H40N6O/c1-34-15-5-8-25(34)21-37-29-18-23-19-35(28-10-4-7-22-6-2-3-9-26(22)28)16-12-27(23)30(33-29)36-17-14-32-24(20-36)11-13-31/h4,7,10,18,24-25,32H,2-3,5-6,8-9,11-12,14-17,19-21H2,1H3/t24-,25-/m0/s1
InChIKeyVNMAGVVJYCQMDI-DQEYMECFSA-N
XLogP3.69
TPSA67.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile with MolForge

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Related Compounds

2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 157023493
2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 157023380
8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 134325750
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611152
2-[(2S)-4-[7-(8-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156554928
2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 134340361
1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 168918560
2-[4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 134326109
2-[4-[7-(7-fluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138637950
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
CID 162458045
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 157023450
2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 175291169

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile (CID 166818627) is 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1cc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3c1CCCC3)C2.
What is the InChIKey of 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile?
The InChIKey is VNMAGVVJYCQMDI-DQEYMECFSA-N. The full InChI is InChI=1S/C30H40N6O/c1-34-15-5-8-25(34)21-37-29-18-23-19-35(28-10-4-7-22-6-2-3-9-26(22)28)16-12-27(23)30(33-29)36-17-14-32-24(20-36)11-13-31/h4,7,10,18,24-25,32H,2-3,5-6,8-9,11-12,14-17,19-21H2,1H3/t24-,25-/m0/s1.
What are the key properties of 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile has a molecular weight of 500.69 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).