(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C26H22N4O — CID 146502909

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[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/C26H22N4O/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/h3-7,10-14,16,21H,8-9H2,1-2H3/t16-,21-,26-/m1/s1
InChIKeyGVMJDLKGZYANBE-LNHOJHAFSA-N
MW406.49 g/mol
LogP4.69
Rot. Bonds2

About (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502909) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502909
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[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/C26H22N4O/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/h3-7,10-14,16,21H,8-9H2,1-2H3/t16-,21-,26-/m1/s1
InChIKeyGVMJDLKGZYANBE-LNHOJHAFSA-N
XLogP4.69
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502909) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[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,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is GVMJDLKGZYANBE-LNHOJHAFSA-N. The full InChI is InChI=1S/C26H22N4O/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/h3-7,10-14,16,21H,8-9H2,1-2H3/t16-,21-,26-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).