(4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

C21H20N4O2 — CID 27881968

IUPAC(4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1ccnc2ccccc12
InChIInChI=1S/C21H20N4O2/c1-21(2)9-14-17(15(26)10-21)16(18-19(23-14)24-25-20(18)27)12-7-8-22-13-6-4-3-5-11(12)13/h3-8,16H,9-10H2,1-2H3,(H3,23,24,25,27)/t16-/m1/s1
InChIKeyHFGURFLSVGKEPR-MRXNPFEDSA-N
MW360.42 g/mol
LogP3.45
Rot. Bonds1

About (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

(4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27881968) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27881968
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1ccnc2ccccc12
InChIInChI=1S/C21H20N4O2/c1-21(2)9-14-17(15(26)10-21)16(18-19(23-14)24-25-20(18)27)12-7-8-22-13-6-4-3-5-11(12)13/h3-8,16H,9-10H2,1-2H3,(H3,23,24,25,27)/t16-/m1/s1
InChIKeyHFGURFLSVGKEPR-MRXNPFEDSA-N
XLogP3.45
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 27881968) is (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1ccnc2ccccc12.
What is the InChIKey of (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is HFGURFLSVGKEPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-21(2)9-14-17(15(26)10-21)16(18-19(23-14)24-25-20(18)27)12-7-8-22-13-6-4-3-5-11(12)13/h3-8,16H,9-10H2,1-2H3,(H3,23,24,25,27)/t16-/m1/s1.
What are the key properties of (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 360.42 g/mol, XLogP of 3.45, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,7-dimethyl-4-quinolin-4-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27881968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).