(9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H19N5O — CID 135914340

IUPAC(9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccnc2ccccc12
InChIInChI=1S/C20H19N5O/c1-20(2)9-15-17(16(26)10-20)18(25-19(24-15)22-11-23-25)13-7-8-21-14-6-4-3-5-12(13)14/h3-8,11,18H,9-10H2,1-2H3,(H,22,23,24)/t18-/m1/s1
InChIKeyXXSVDRNZXBXDRG-GOSISDBHSA-N
MW345.41 g/mol
LogP3.48
Rot. Bonds1

About (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135914340) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135914340
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name(9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccnc2ccccc12
InChIInChI=1S/C20H19N5O/c1-20(2)9-15-17(16(26)10-20)18(25-19(24-15)22-11-23-25)13-7-8-21-14-6-4-3-5-12(13)14/h3-8,11,18H,9-10H2,1-2H3,(H,22,23,24)/t18-/m1/s1
InChIKeyXXSVDRNZXBXDRG-GOSISDBHSA-N
XLogP3.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 714744
(9R)-9-(2,6-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135877707
(9R)-9-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693599
(9S)-9-(2,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1086582
(9S)-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 696162
6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693031
(9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 945115
6,6-dimethyl-9-(3-phenoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2952059
9-[5-(2-chlorophenyl)furan-2-yl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4910122
8,8-dimethyl-5-quinolin-4-yl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135653852
6,6-dimethyl-9-(4-morpholin-4-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3930311
9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135826054

Frequently Asked Questions

What is the IUPAC name of (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135914340) is (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccnc2ccccc12.
What is the InChIKey of (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XXSVDRNZXBXDRG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N5O/c1-20(2)9-15-17(16(26)10-20)18(25-19(24-15)22-11-23-25)13-7-8-21-14-6-4-3-5-12(13)14/h3-8,11,18H,9-10H2,1-2H3,(H,22,23,24)/t18-/m1/s1.
What are the key properties of (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 345.41 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135914340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).