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

C17H18N4O — CID 176751933

IUPAC(4aR,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile
SMILESCN1CCC[C@H]2c3nc4ccc(C#N)cc4c(=O)n3CC[C@H]21
InChIInChI=1S/C17H18N4O/c1-20-7-2-3-12-15(20)6-8-21-16(12)19-14-5-4-11(10-18)9-13(14)17(21)22/h4-5,9,12,15H,2-3,6-8H2,1H3/t12-,15-/m1/s1
InChIKeyYXIUVEHNLATPQK-IUODEOHRSA-N
MW294.36 g/mol
LogP1.85
Rot. Bonds

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

(4aR,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile (PubChem CID 176751933) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is (4aR,13bR)-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,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile
PubChem CID176751933
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name(4aR,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile
SMILESCN1CCC[C@H]2c3nc4ccc(C#N)cc4c(=O)n3CC[C@H]21
InChIInChI=1S/C17H18N4O/c1-20-7-2-3-12-15(20)6-8-21-16(12)19-14-5-4-11(10-18)9-13(14)17(21)22/h4-5,9,12,15H,2-3,6-8H2,1H3/t12-,15-/m1/s1
InChIKeyYXIUVEHNLATPQK-IUODEOHRSA-N
XLogP1.85
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,13bR)-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,13bR)-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,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile (CID 176751933) is (4aR,13bR)-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,13bR)-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,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile is CN1CCC[C@H]2c3nc4ccc(C#N)cc4c(=O)n3CC[C@H]21.
What is the InChIKey of (4aR,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile?
The InChIKey is YXIUVEHNLATPQK-IUODEOHRSA-N. The full InChI is InChI=1S/C17H18N4O/c1-20-7-2-3-12-15(20)6-8-21-16(12)19-14-5-4-11(10-18)9-13(14)17(21)22/h4-5,9,12,15H,2-3,6-8H2,1H3/t12-,15-/m1/s1.
What are the key properties of (4aR,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile?
(4aR,13bR)-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 294.36 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,13bR)-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 176751933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).