(8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H18N6O — CID 166727871

IUPAC(8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1c(C#N)cnc2c1CCC[C@@H]2Nc1ccc2[nH]nc(-c3cnco3)c2c1
InChIInChI=1S/C21H18N6O/c1-12-13(8-22)9-24-20-15(12)3-2-4-18(20)25-14-5-6-17-16(7-14)21(27-26-17)19-10-23-11-28-19/h5-7,9-11,18,25H,2-4H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyISKWBNYQYLZZEU-SFHVURJKSA-N
MW370.42 g/mol
LogP4.28
Rot. Bonds3

About (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 166727871) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID166727871
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name(8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1c(C#N)cnc2c1CCC[C@@H]2Nc1ccc2[nH]nc(-c3cnco3)c2c1
InChIInChI=1S/C21H18N6O/c1-12-13(8-22)9-24-20-15(12)3-2-4-18(20)25-14-5-6-17-16(7-14)21(27-26-17)19-10-23-11-28-19/h5-7,9-11,18,25H,2-4H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyISKWBNYQYLZZEU-SFHVURJKSA-N
XLogP4.28
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 166727871) is (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1c(C#N)cnc2c1CCC[C@@H]2Nc1ccc2[nH]nc(-c3cnco3)c2c1.
What is the InChIKey of (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ISKWBNYQYLZZEU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N6O/c1-12-13(8-22)9-24-20-15(12)3-2-4-18(20)25-14-5-6-17-16(7-14)21(27-26-17)19-10-23-11-28-19/h5-7,9-11,18,25H,2-4H2,1H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 370.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 166727871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).