(4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile

C18H20N4O2 — CID 176751943

IUPAC(4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile
SMILESCOc1cc2nc3n(c(=O)c2cc1C#N)CC[C@@H]1[C@@H]3CCCN1C
InChIInChI=1S/C18H20N4O2/c1-21-6-3-4-12-15(21)5-7-22-17(12)20-14-9-16(24-2)11(10-19)8-13(14)18(22)23/h8-9,12,15H,3-7H2,1-2H3/t12-,15+/m0/s1
InChIKeyQDLYIEGDZFUONB-SWLSCSKDSA-N
MW324.38 g/mol
LogP1.86
Rot. Bonds1

About (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile

(4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile (PubChem CID 176751943) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile.

Molecular Properties

Compound Name(4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile
PubChem CID176751943
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile
SMILESCOc1cc2nc3n(c(=O)c2cc1C#N)CC[C@@H]1[C@@H]3CCCN1C
InChIInChI=1S/C18H20N4O2/c1-21-6-3-4-12-15(21)5-7-22-17(12)20-14-9-16(24-2)11(10-19)8-13(14)18(22)23/h8-9,12,15H,3-7H2,1-2H3/t12-,15+/m0/s1
InChIKeyQDLYIEGDZFUONB-SWLSCSKDSA-N
XLogP1.86
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile?
The IUPAC name of (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile (CID 176751943) is (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile.
What is the SMILES notation for (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile?
The canonical SMILES for (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile is COc1cc2nc3n(c(=O)c2cc1C#N)CC[C@@H]1[C@@H]3CCCN1C.
What is the InChIKey of (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile?
The InChIKey is QDLYIEGDZFUONB-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-21-6-3-4-12-15(21)5-7-22-17(12)20-14-9-16(24-2)11(10-19)8-13(14)18(22)23/h8-9,12,15H,3-7H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile?
(4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,13bS)-11-methoxy-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile is sourced from PubChem (CID 176751943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).