6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid

C23H28N4O5 — CID 171330476

IUPAC6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
SMILESCCC(C)Oc1ccc(-c2c(C#N)c(N)nc3c2CN(C(C)=O)CC3)cc1OC.O=CO
InChIInChI=1S/C22H26N4O3.CH2O2/c1-5-13(2)29-19-7-6-15(10-20(19)28-4)21-16(11-23)22(24)25-18-8-9-26(14(3)27)12-17(18)21;2-1-3/h6-7,10,13H,5,8-9,12H2,1-4H3,(H2,24,25);1H,(H,2,3)
InChIKeyQVLMXXHJYDBDPL-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.99
Rot. Bonds5

About 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid

6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid (PubChem CID 171330476) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid.

Molecular Properties

Compound Name6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
PubChem CID171330476
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
SMILESCCC(C)Oc1ccc(-c2c(C#N)c(N)nc3c2CN(C(C)=O)CC3)cc1OC.O=CO
InChIInChI=1S/C22H26N4O3.CH2O2/c1-5-13(2)29-19-7-6-15(10-20(19)28-4)21-16(11-23)22(24)25-18-8-9-26(14(3)27)12-17(18)21;2-1-3/h6-7,10,13H,5,8-9,12H2,1-4H3,(H2,24,25);1H,(H,2,3)
InChIKeyQVLMXXHJYDBDPL-UHFFFAOYSA-N
XLogP2.99
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid
CID 171329823
2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171339116
6-acetyl-2-amino-4-[4-(pyrazol-1-ylmethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413678
6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171330474
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475948
2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 662688
2-amino-6-butanoyl-4-[6-(dimethylamino)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56913064
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3274886
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
(4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475934
2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012618

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The IUPAC name of 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid (CID 171330476) is 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid.
What is the SMILES notation for 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The canonical SMILES for 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid is CCC(C)Oc1ccc(-c2c(C#N)c(N)nc3c2CN(C(C)=O)CC3)cc1OC.O=CO.
What is the InChIKey of 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The InChIKey is QVLMXXHJYDBDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.CH2O2/c1-5-13(2)29-19-7-6-15(10-20(19)28-4)21-16(11-23)22(24)25-18-8-9-26(14(3)27)12-17(18)21;2-1-3/h6-7,10,13H,5,8-9,12H2,1-4H3,(H2,24,25);1H,(H,2,3).
What are the key properties of 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid has a molecular weight of 440.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid is sourced from PubChem (CID 171330476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).