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

C27H24N4O2 — CID 135131941

IUPAC(6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1cc(-c2nc(-c3ccccc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C27H24N4O2/c1-16-21-10-9-20-23(17-7-5-4-6-8-17)30-26(18-11-12-29-22(13-18)33-3)31-25(20)27(21,2)14-19(15-28)24(16)32/h4-8,11-14,16,21H,9-10H2,1-3H3/t16-,21-,27-/m1/s1
InChIKeyHAEVIZXUUPKSJU-YIPKYWMUSA-N
MW436.52 g/mol
LogP4.70
Rot. Bonds3

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

(6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131941) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131941
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1cc(-c2nc(-c3ccccc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C27H24N4O2/c1-16-21-10-9-20-23(17-7-5-4-6-8-17)30-26(18-11-12-29-22(13-18)33-3)31-25(20)27(21,2)14-19(15-28)24(16)32/h4-8,11-14,16,21H,9-10H2,1-3H3/t16-,21-,27-/m1/s1
InChIKeyHAEVIZXUUPKSJU-YIPKYWMUSA-N
XLogP4.70
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(6aR,7R,10aS)-4-benzyl-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131555
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131618
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131792
(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131923
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-dipyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131939
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131962
(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131989
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132052
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502798
(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502849
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502872

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131941) is (6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is COc1cc(-c2nc(-c3ccccc3)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)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is HAEVIZXUUPKSJU-YIPKYWMUSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-16-21-10-9-20-23(17-7-5-4-6-8-17)30-26(18-11-12-29-22(13-18)33-3)31-25(20)27(21,2)14-19(15-28)24(16)32/h4-8,11-14,16,21H,9-10H2,1-3H3/t16-,21-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 436.52 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).