(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C21H20N4O2 — CID 135131956

IUPAC(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2cccnc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C21H20N4O2/c1-12-16-7-6-15-18(21(16,2)9-14(10-22)17(12)26)24-19(25-20(15)27-3)13-5-4-8-23-11-13/h4-5,8-9,11-12,16H,6-7H2,1-3H3/t12-,16-,21-/m1/s1
InChIKeyVIKXYSXMLNENBO-YDZGXFTCSA-N
MW360.42 g/mol
LogP3.04
Rot. Bonds2

About (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131956) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131956
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2cccnc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C21H20N4O2/c1-12-16-7-6-15-18(21(16,2)9-14(10-22)17(12)26)24-19(25-20(15)27-3)13-5-4-8-23-11-13/h4-5,8-9,11-12,16H,6-7H2,1-3H3/t12-,16-,21-/m1/s1
InChIKeyVIKXYSXMLNENBO-YDZGXFTCSA-N
XLogP3.04
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131956) is (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is COc1nc(-c2cccnc2)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-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is VIKXYSXMLNENBO-YDZGXFTCSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-12-16-7-6-15-18(21(16,2)9-14(10-22)17(12)26)24-19(25-20(15)27-3)13-5-4-8-23-11-13/h4-5,8-9,11-12,16H,6-7H2,1-3H3/t12-,16-,21-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 3.04, 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-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).