2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one

C37H40N10O4 — CID 159276750

IUPAC2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one
SMILESCCC(O)C#Cc1ccc2c(=O)c(-c3ncc[nH]3)c(N)n(CC)c2n1.CCCC(O)C#Cc1ccc2c(=O)c(-c3ncc[nH]3)c(N)n(CC)c2n1
InChIInChI=1S/C19H21N5O2.C18H19N5O2/c1-3-5-13(25)8-6-12-7-9-14-16(26)15(18-21-10-11-22-18)17(20)24(4-2)19(14)23-12;1-3-12(24)7-5-11-6-8-13-15(25)14(17-20-9-10-21-17)16(19)23(4-2)18(13)22-11/h7,9-11,13,25H,3-5,20H2,1-2H3,(H,21,22);6,8-10,12,24H,3-4,19H2,1-2H3,(H,20,21)
InChIKeyKYKDOUQKSZFGFZ-UHFFFAOYSA-N
MW688.79 g/mol
LogP3.41
Rot. Bonds7

About 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one

2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one (PubChem CID 159276750) has the molecular formula C37H40N10O4 and a molecular weight of 688.79 g/mol. Its IUPAC name is 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one
PubChem CID159276750
Molecular FormulaC37H40N10O4
Molecular Weight688.79 g/mol
Exact Mass688.32
IUPAC Name2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one
SMILESCCC(O)C#Cc1ccc2c(=O)c(-c3ncc[nH]3)c(N)n(CC)c2n1.CCCC(O)C#Cc1ccc2c(=O)c(-c3ncc[nH]3)c(N)n(CC)c2n1
InChIInChI=1S/C19H21N5O2.C18H19N5O2/c1-3-5-13(25)8-6-12-7-9-14-16(26)15(18-21-10-11-22-18)17(20)24(4-2)19(14)23-12;1-3-12(24)7-5-11-6-8-13-15(25)14(17-20-9-10-21-17)16(19)23(4-2)18(13)22-11/h7,9-11,13,25H,3-5,20H2,1-2H3,(H,21,22);6,8-10,12,24H,3-4,19H2,1-2H3,(H,20,21)
InChIKeyKYKDOUQKSZFGFZ-UHFFFAOYSA-N
XLogP3.41
TPSA219.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one with MolForge

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Related Compounds

US11352340, Example 169
CID 129315559
US11352340, Example 172
CID 129315570
US11352340, Example 177
CID 129315599
US11352340, Example 154
CID 129315609
US11352340, Example 146
CID 129315612
US11352340, Example 163
CID 130220012
338JH2SY4A
CID 71001861
[5-[6-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrrol-3-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 176352854
[5-[6-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrrol-3-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 176352857
2-[4-[7-amino-8-ethyl-6-(1H-imidazol-2-yl)-5-oxo-1,8-naphthyridin-2-yl]phenyl]-N-(4-ethyl-2-pyridinyl)acetamide
CID 52920490
2-[4-[7-amino-8-ethyl-6-(1H-imidazol-2-yl)-5-oxo-1,8-naphthyridin-2-yl]phenyl]-N-(6-methyl-3-pyridinyl)acetamide
CID 52938073
2-[4-[7-amino-8-ethyl-6-(1H-imidazol-2-yl)-5-oxo-1,8-naphthyridin-2-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide
CID 52938197

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one (CID 159276750) is 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one is CCC(O)C#Cc1ccc2c(=O)c(-c3ncc[nH]3)c(N)n(CC)c2n1.CCCC(O)C#Cc1ccc2c(=O)c(-c3ncc[nH]3)c(N)n(CC)c2n1.
What is the InChIKey of 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
The InChIKey is KYKDOUQKSZFGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2.C18H19N5O2/c1-3-5-13(25)8-6-12-7-9-14-16(26)15(18-21-10-11-22-18)17(20)24(4-2)19(14)23-12;1-3-12(24)7-5-11-6-8-13-15(25)14(17-20-9-10-21-17)16(19)23(4-2)18(13)22-11/h7,9-11,13,25H,3-5,20H2,1-2H3,(H,21,22);6,8-10,12,24H,3-4,19H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one has a molecular weight of 688.79 g/mol, XLogP of 3.41, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-ethyl-7-(3-hydroxyhex-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one;2-amino-1-ethyl-7-(3-hydroxypent-1-ynyl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 159276750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).