2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

C20H24F6N2O5 — CID 155828579

IUPAC2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCOCc1cncc2c1CCN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O.2C2HF3O2/c1-2-7-19-12-15-9-17-8-14-11-18(6-5-16(14)15)10-13-3-4-13;2*3-2(4,5)1(6)7/h2,8-9,13H,1,3-7,10-12H2;2*(H,6,7)
InChIKeyPDKIGCBNHJZROZ-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.82
Rot. Bonds6

About 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828579) has the molecular formula C20H24F6N2O5 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828579
Molecular FormulaC20H24F6N2O5
Molecular Weight486.41 g/mol
Exact Mass486.16
IUPAC Name2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCOCc1cncc2c1CCN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O.2C2HF3O2/c1-2-7-19-12-15-9-17-8-14-11-18(6-5-16(14)15)10-13-3-4-13;2*3-2(4,5)1(6)7/h2,8-9,13H,1,3-7,10-12H2;2*(H,6,7)
InChIKeyPDKIGCBNHJZROZ-UHFFFAOYSA-N
XLogP3.82
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Butenedioic acid, (E)-, bis(5-fluoro-3-pyridinyl)methyl) ester
CID 6445150
5-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 97406097
5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid
CID 118742732
5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746092
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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (CID 155828579) is 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is C=CCOCc1cncc2c1CCN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PDKIGCBNHJZROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.2C2HF3O2/c1-2-7-19-12-15-9-17-8-14-11-18(6-5-16(14)15)10-13-3-4-13;2*3-2(4,5)1(6)7/h2,8-9,13H,1,3-7,10-12H2;2*(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 486.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).