(8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H20N6O — CID 166727717

IUPAC(8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1nc2c(c(C)c1C#N)CCC[C@@H]2Nc1ccc2[nH]nc(-c3cnco3)c2c1
InChIInChI=1S/C22H20N6O/c1-12-15-4-3-5-19(21(15)25-13(2)17(12)9-23)26-14-6-7-18-16(8-14)22(28-27-18)20-10-24-11-29-20/h6-8,10-11,19,26H,3-5H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeySORFODYAJZCLIH-IBGZPJMESA-N
MW384.44 g/mol
LogP4.59
Rot. Bonds3

About (8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 166727717) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is (8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID166727717
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name(8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1nc2c(c(C)c1C#N)CCC[C@@H]2Nc1ccc2[nH]nc(-c3cnco3)c2c1
InChIInChI=1S/C22H20N6O/c1-12-15-4-3-5-19(21(15)25-13(2)17(12)9-23)26-14-6-7-18-16(8-14)22(28-27-18)20-10-24-11-29-20/h6-8,10-11,19,26H,3-5H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeySORFODYAJZCLIH-IBGZPJMESA-N
XLogP4.59
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 166727717) is (8S)-2,4-dimethyl-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)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1nc2c(c(C)c1C#N)CCC[C@@H]2Nc1ccc2[nH]nc(-c3cnco3)c2c1.
What is the InChIKey of (8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is SORFODYAJZCLIH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N6O/c1-12-15-4-3-5-19(21(15)25-13(2)17(12)9-23)26-14-6-7-18-16(8-14)22(28-27-18)20-10-24-11-29-20/h6-8,10-11,19,26H,3-5H2,1-2H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 384.44 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 166727717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).