5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

C23H30F6N2O6 — CID 155828637

IUPAC5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc2c(c1COCC1CC1)CCN(CC1CCOCC1)C2
InChIInChI=1S/C19H28N2O2.2C2HF3O2/c1-2-16(1)13-23-14-18-10-20-9-17-12-21(6-3-19(17)18)11-15-4-7-22-8-5-15;2*3-2(4,5)1(6)7/h9-10,15-16H,1-8,11-14H2;2*(H,6,7)
InChIKeyKRNPADWRQDVIGA-UHFFFAOYSA-N
MW544.49 g/mol
LogP4.06
Rot. Bonds6

About 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828637) has the molecular formula C23H30F6N2O6 and a molecular weight of 544.49 g/mol. Its IUPAC name is 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828637
Molecular FormulaC23H30F6N2O6
Molecular Weight544.49 g/mol
Exact Mass544.20
IUPAC Name5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc2c(c1COCC1CC1)CCN(CC1CCOCC1)C2
InChIInChI=1S/C19H28N2O2.2C2HF3O2/c1-2-16(1)13-23-14-18-10-20-9-17-12-21(6-3-19(17)18)11-15-4-7-22-8-5-15;2*3-2(4,5)1(6)7/h9-10,15-16H,1-8,11-14H2;2*(H,6,7)
InChIKeyKRNPADWRQDVIGA-UHFFFAOYSA-N
XLogP4.06
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 97406097
N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine
CID 97463756
5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid
CID 118742732
5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746093
2-[(7-benzyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746102
5-(2-methylpropoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746389
cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746408
N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746538
[5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746543
2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746576
5-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)
CID 118747063
5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)
CID 118747143

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (CID 155828637) is 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc2c(c1COCC1CC1)CCN(CC1CCOCC1)C2.
What is the InChIKey of 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KRNPADWRQDVIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.2C2HF3O2/c1-2-16(1)13-23-14-18-10-20-9-17-12-21(6-3-19(17)18)11-15-4-7-22-8-5-15;2*3-2(4,5)1(6)7/h9-10,15-16H,1-8,11-14H2;2*(H,6,7).
What are the key properties of 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxymethyl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).