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

C29H24N4O2 — CID 135132037

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1ccc(-c2nc(-c3ccnc4ccccc34)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)o1
InChIInChI=1S/C29H24N4O2/c1-16-8-11-24(35-16)25-21-9-10-22-17(2)26(34)18(15-30)14-29(22,3)27(21)33-28(32-25)20-12-13-31-23-7-5-4-6-19(20)23/h4-8,11-14,17,22H,9-10H2,1-3H3/t17-,22-,29-/m1/s1
InChIKeyNGRSDQAAUUQROI-UEGGZXHXSA-N
MW460.54 g/mol
LogP5.75
Rot. Bonds2

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

(6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135132037) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135132037
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1ccc(-c2nc(-c3ccnc4ccccc34)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)o1
InChIInChI=1S/C29H24N4O2/c1-16-8-11-24(35-16)25-21-9-10-22-17(2)26(34)18(15-30)14-29(22,3)27(21)33-28(32-25)20-12-13-31-23-7-5-4-6-19(20)23/h4-8,11-14,17,22H,9-10H2,1-3H3/t17-,22-,29-/m1/s1
InChIKeyNGRSDQAAUUQROI-UEGGZXHXSA-N
XLogP5.75
TPSA92.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-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)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135132037) is (6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is Cc1ccc(-c2nc(-c3ccnc4ccccc34)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)o1.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is NGRSDQAAUUQROI-UEGGZXHXSA-N. The full InChI is InChI=1S/C29H24N4O2/c1-16-8-11-24(35-16)25-21-9-10-22-17(2)26(34)18(15-30)14-29(22,3)27(21)33-28(32-25)20-12-13-31-23-7-5-4-6-19(20)23/h4-8,11-14,17,22H,9-10H2,1-3H3/t17-,22-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 460.54 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7,10a-dimethyl-4-(5-methylfuran-2-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135132037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).