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

C22H22N4O2 — CID 135131922

IUPAC(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2ccnc(C)c2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C22H22N4O2/c1-12-9-14(7-8-24-12)20-25-19-16(21(26-20)28-4)5-6-17-13(2)18(27)15(11-23)10-22(17,19)3/h7-10,13,17H,5-6H2,1-4H3/t13-,17-,22-/m1/s1
InChIKeyICPRUKVOHFUAKL-NYFKNOIKSA-N
MW374.44 g/mol
LogP3.34
Rot. Bonds2

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

(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131922) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131922
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2ccnc(C)c2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C22H22N4O2/c1-12-9-14(7-8-24-12)20-25-19-16(21(26-20)28-4)5-6-17-13(2)18(27)15(11-23)10-22(17,19)3/h7-10,13,17H,5-6H2,1-4H3/t13-,17-,22-/m1/s1
InChIKeyICPRUKVOHFUAKL-NYFKNOIKSA-N
XLogP3.34
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131922) is (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is COc1nc(-c2ccnc(C)c2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.
What is the InChIKey of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is ICPRUKVOHFUAKL-NYFKNOIKSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-12-9-14(7-8-24-12)20-25-19-16(21(26-20)28-4)5-6-17-13(2)18(27)15(11-23)10-22(17,19)3/h7-10,13,17H,5-6H2,1-4H3/t13-,17-,22-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).