(6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C32H24N4O2 — CID 146502776

IUPAC(6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4cc5ccccc5o4)c3CC[C@H]12
InChIInChI=1S/C32H24N4O2/c1-18-24-12-11-23-28(27-15-19-7-3-6-10-26(19)38-27)35-31(22-13-14-34-25-9-5-4-8-21(22)25)36-30(23)32(24,2)16-20(17-33)29(18)37/h3-10,13-16,18,24H,11-12H2,1-2H3/t18-,24-,32-/m1/s1
InChIKeyFHKWYABSCDEUBD-SVMWOAKZSA-N
MW496.57 g/mol
LogP6.59
Rot. Bonds2

About (6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502776) has the molecular formula C32H24N4O2 and a molecular weight of 496.57 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502776
Molecular FormulaC32H24N4O2
Molecular Weight496.57 g/mol
Exact Mass496.19
IUPAC Name(6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4cc5ccccc5o4)c3CC[C@H]12
InChIInChI=1S/C32H24N4O2/c1-18-24-12-11-23-28(27-15-19-7-3-6-10-26(19)38-27)35-31(22-13-14-34-25-9-5-4-8-21(22)25)36-30(23)32(24,2)16-20(17-33)29(18)37/h3-10,13-16,18,24H,11-12H2,1-2H3/t18-,24-,32-/m1/s1
InChIKeyFHKWYABSCDEUBD-SVMWOAKZSA-N
XLogP6.59
TPSA92.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-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-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502776) is (6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-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(-c4ccnc5ccccc45)nc(-c4cc5ccccc5o4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is FHKWYABSCDEUBD-SVMWOAKZSA-N. The full InChI is InChI=1S/C32H24N4O2/c1-18-24-12-11-23-28(27-15-19-7-3-6-10-26(19)38-27)35-31(22-13-14-34-25-9-5-4-8-21(22)25)36-30(23)32(24,2)16-20(17-33)29(18)37/h3-10,13-16,18,24H,11-12H2,1-2H3/t18-,24-,32-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 6.59, 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-(1-benzofuran-2-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).