(6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C26H24N4O — CID 135131685

IUPAC(6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(O)=C(C#N)C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C26H24N4O/c1-16-21-9-8-20-22(17-6-4-3-5-7-17)29-25(18-10-12-28-13-11-18)30-24(20)26(21,2)14-19(15-27)23(16)31/h3-7,10-13,16,21,31H,8-9,14H2,1-2H3/t16-,21-,26-/m1/s1
InChIKeyPQTRAVHVNAORMS-LNHOJHAFSA-N
MW408.51 g/mol
LogP5.40
Rot. Bonds2

About (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131685) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID135131685
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name(6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(O)=C(C#N)C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C26H24N4O/c1-16-21-9-8-20-22(17-6-4-3-5-7-17)29-25(18-10-12-28-13-11-18)30-24(20)26(21,2)14-19(15-27)23(16)31/h3-7,10-13,16,21,31H,8-9,14H2,1-2H3/t16-,21-,26-/m1/s1
InChIKeyPQTRAVHVNAORMS-LNHOJHAFSA-N
XLogP5.40
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131685) is (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is C[C@H]1C(O)=C(C#N)C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is PQTRAVHVNAORMS-LNHOJHAFSA-N. The full InChI is InChI=1S/C26H24N4O/c1-16-21-9-8-20-22(17-6-4-3-5-7-17)29-25(18-10-12-28-13-11-18)30-24(20)26(21,2)14-19(15-27)23(16)31/h3-7,10-13,16,21,31H,8-9,14H2,1-2H3/t16-,21-,26-/m1/s1.
What are the key properties of (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 408.51 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-8-hydroxy-7,10a-dimethyl-4-phenyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).