5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile

C25H28N6O — CID 129081623

IUPAC5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
SMILESCC(=O)N1c2ccc(C3=CCNCC3)cc2C(Nc2cnc(C#N)cn2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C25H28N6O/c1-15-24(30-23-14-28-20(12-26)13-29-23)21-11-19(17-7-9-27-10-8-17)5-6-22(21)31(16(2)32)25(15)18-3-4-18/h5-7,11,13-15,18,24-25,27H,3-4,8-10H2,1-2H3,(H,29,30)/t15-,24?,25-/m1/s1
InChIKeyPDULSDLJVJHHPB-ZZDPBKGBSA-N
MW428.54 g/mol
LogP3.66
Rot. Bonds4

About 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile

5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 129081623) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID129081623
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
SMILESCC(=O)N1c2ccc(C3=CCNCC3)cc2C(Nc2cnc(C#N)cn2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C25H28N6O/c1-15-24(30-23-14-28-20(12-26)13-29-23)21-11-19(17-7-9-27-10-8-17)5-6-22(21)31(16(2)32)25(15)18-3-4-18/h5-7,11,13-15,18,24-25,27H,3-4,8-10H2,1-2H3,(H,29,30)/t15-,24?,25-/m1/s1
InChIKeyPDULSDLJVJHHPB-ZZDPBKGBSA-N
XLogP3.66
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile (CID 129081623) is 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile is CC(=O)N1c2ccc(C3=CCNCC3)cc2C(Nc2cnc(C#N)cn2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is PDULSDLJVJHHPB-ZZDPBKGBSA-N. The full InChI is InChI=1S/C25H28N6O/c1-15-24(30-23-14-28-20(12-26)13-29-23)21-11-19(17-7-9-27-10-8-17)5-6-22(21)31(16(2)32)25(15)18-3-4-18/h5-7,11,13-15,18,24-25,27H,3-4,8-10H2,1-2H3,(H,29,30)/t15-,24?,25-/m1/s1.
What are the key properties of 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile?
5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 428.54 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 129081623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).