8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

C26H26N4O2 — CID 142378281

IUPAC8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC(C)Oc1nc(-c2ccnc3ccccc23)nc2c1CCC1C(C)C(O)=C(C#N)CC21
InChIInChI=1S/C26H26N4O2/c1-14(2)32-26-20-9-8-17-15(3)24(31)16(13-27)12-21(17)23(20)29-25(30-26)19-10-11-28-22-7-5-4-6-18(19)22/h4-7,10-11,14-15,17,21,31H,8-9,12H2,1-3H3
InChIKeyGMTSZNAPLBFYNP-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.50
Rot. Bonds3

About 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 142378281) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID142378281
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC(C)Oc1nc(-c2ccnc3ccccc23)nc2c1CCC1C(C)C(O)=C(C#N)CC21
InChIInChI=1S/C26H26N4O2/c1-14(2)32-26-20-9-8-17-15(3)24(31)16(13-27)12-21(17)23(20)29-25(30-26)19-10-11-28-22-7-5-4-6-18(19)22/h4-7,10-11,14-15,17,21,31H,8-9,12H2,1-3H3
InChIKeyGMTSZNAPLBFYNP-UHFFFAOYSA-N
XLogP5.50
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 175402282
(6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol
CID 146542061
6-methyl-5-propan-2-yl-2-quinolin-4-ylpyrimidin-4-amine
CID 63868655
(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
CID 135132149
(10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 175402294
[4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane
CID 142378310
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131614
4-pyrimidin-2-ylquinoline
CID 123157198
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131891
N-ethyl-5,6-dimethyl-2-quinolin-4-ylpyrimidin-4-amine
CID 63867940
3-propan-2-yloxypyridazine-4-carbonitrile
CID 80510144
(6aR,7R,10aR)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131910

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 142378281) is 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile is CC(C)Oc1nc(-c2ccnc3ccccc23)nc2c1CCC1C(C)C(O)=C(C#N)CC21.
What is the InChIKey of 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is GMTSZNAPLBFYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-14(2)32-26-20-9-8-17-15(3)24(31)16(13-27)12-21(17)23(20)29-25(30-26)19-10-11-28-22-7-5-4-6-18(19)22/h4-7,10-11,14-15,17,21,31H,8-9,12H2,1-3H3.
What are the key properties of 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile?
8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 426.52 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).