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

C22H22N4O3 — CID 135131823

IUPAC(6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1cc(-c2nc(OC)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C22H22N4O3/c1-12-16-6-5-15-19(22(16,2)10-14(11-23)18(12)27)25-20(26-21(15)29-4)13-7-8-24-17(9-13)28-3/h7-10,12,16H,5-6H2,1-4H3/t12-,16-,22-/m1/s1
InChIKeyNQHPXACATSADTK-DTJNWYTMSA-N
MW390.44 g/mol
LogP3.04
Rot. Bonds3

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

(6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131823) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131823
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1cc(-c2nc(OC)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C22H22N4O3/c1-12-16-6-5-15-19(22(16,2)10-14(11-23)18(12)27)25-20(26-21(15)29-4)13-7-8-24-17(9-13)28-3/h7-10,12,16H,5-6H2,1-4H3/t12-,16-,22-/m1/s1
InChIKeyNQHPXACATSADTK-DTJNWYTMSA-N
XLogP3.04
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131823) is (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is COc1cc(-c2nc(OC)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.
What is the InChIKey of (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is NQHPXACATSADTK-DTJNWYTMSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-12-16-6-5-15-19(22(16,2)10-14(11-23)18(12)27)25-20(26-21(15)29-4)13-7-8-24-17(9-13)28-3/h7-10,12,16H,5-6H2,1-4H3/t12-,16-,22-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 390.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).