2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

C20H17N3O3 — CID 56748740

IUPAC2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCOc1cccc2c1CCc1c-2nc(N)c(C#N)c1-c1ccc(CO)o1
InChIInChI=1S/C20H17N3O3/c1-25-16-4-2-3-13-12(16)6-7-14-18(17-8-5-11(10-24)26-17)15(9-21)20(22)23-19(13)14/h2-5,8,24H,6-7,10H2,1H3,(H2,22,23)
InChIKeyWNLJUDZZPHBZSZ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.06
Rot. Bonds3

About 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (PubChem CID 56748740) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
PubChem CID56748740
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCOc1cccc2c1CCc1c-2nc(N)c(C#N)c1-c1ccc(CO)o1
InChIInChI=1S/C20H17N3O3/c1-25-16-4-2-3-13-12(16)6-7-14-18(17-8-5-11(10-24)26-17)15(9-21)20(22)23-19(13)14/h2-5,8,24H,6-7,10H2,1H3,(H2,22,23)
InChIKeyWNLJUDZZPHBZSZ-UHFFFAOYSA-N
XLogP3.06
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(5-methylthiophen-2-yl)pyridine-3-carbonitrile
CID 56871087
2-amino-4-[5-(hydroxymethyl)furan-2-yl]-8-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56871594
2-amino-4-[5-(hydroxymethyl)furan-2-yl]spiro[7,8-dihydro-5H-quinoline-6,4'-piperidine]-3-carbonitrile
CID 56868774
2-amino-4-(furan-2-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 10424154
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 10137889
2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(3-propan-2-yloxyphenyl)pyridine-3-carbonitrile
CID 56743775
2-amino-4-(2,3-dimethoxyphenyl)-6-methoxypyridine-3,5-dicarbonitrile
CID 6491041
2-amino-4-[2-[(3R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile
CID 142908408
2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 1132555
2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(3-pyrrolidin-1-ylphenyl)pyridine-3-carbonitrile
CID 56876273
2-amino-4-(2,3-dimethoxyphenyl)-5,6-dimethylpyridine-3-carbonitrile
CID 4633482
2-amino-6-(3-chlorophenyl)-4-(2-methoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3322467

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (CID 56748740) is 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is COc1cccc2c1CCc1c-2nc(N)c(C#N)c1-c1ccc(CO)o1.
What is the InChIKey of 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The InChIKey is WNLJUDZZPHBZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-25-16-4-2-3-13-12(16)6-7-14-18(17-8-5-11(10-24)26-17)15(9-21)20(22)23-19(13)14/h2-5,8,24H,6-7,10H2,1H3,(H2,22,23).
What are the key properties of 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 56748740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).