ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione

C37H35N3O6 — CID 166153986

IUPACethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCC.COc1ccc(CC2=C(C)C(=O)c3ccccc3C2=O)cn1.COc1ncc(CC2=C(C)C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C18H15NO3.C17H14N2O3.C2H6/c1-11-15(9-12-7-8-16(22-2)19-10-12)18(21)14-6-4-3-5-13(14)17(11)20;1-10-14(7-11-8-18-17(22-2)19-9-11)16(21)13-6-4-3-5-12(13)15(10)20;1-2/h3-8,10H,9H2,1-2H3;3-6,8-9H,7H2,1-2H3;1-2H3
InChIKeyYRJRXSKAQGAHKV-UHFFFAOYSA-N
MW617.70 g/mol
LogP6.48
Rot. Bonds6

About ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione

ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione (PubChem CID 166153986) has the molecular formula C37H35N3O6 and a molecular weight of 617.70 g/mol. Its IUPAC name is ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Nameethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
PubChem CID166153986
Molecular FormulaC37H35N3O6
Molecular Weight617.70 g/mol
Exact Mass617.25
IUPAC Nameethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCC.COc1ccc(CC2=C(C)C(=O)c3ccccc3C2=O)cn1.COc1ncc(CC2=C(C)C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C18H15NO3.C17H14N2O3.C2H6/c1-11-15(9-12-7-8-16(22-2)19-10-12)18(21)14-6-4-3-5-13(14)17(11)20;1-10-14(7-11-8-18-17(22-2)19-9-11)16(21)13-6-4-3-5-12(13)15(10)20;1-2/h3-8,10H,9H2,1-2H3;3-6,8-9H,7H2,1-2H3;1-2H3
InChIKeyYRJRXSKAQGAHKV-UHFFFAOYSA-N
XLogP6.48
TPSA125.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione with MolForge

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Related Compounds

2-[3-(6-methoxy-3-pyridinyl)propyl]isoindole-1,3-dione
CID 146273598
2-chloro-5-[(6-methoxy-3-pyridinyl)methyl]pyridine
CID 139512366
2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione
CID 164945507
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-[(6-methoxy-3-pyridinyl)methyl-methylamino]-2-(2-methylphenyl)acetic acid
CID 167971767
4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid
CID 175238679
1-(6-methoxy-3-pyridinyl)propan-2-one
CID 19760371
2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione
CID 166154010
N-[(6-methoxy-3-pyridinyl)methyl]-1-pyridin-2-ylethanamine
CID 43206290
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
(1R)-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylethanamine
CID 28712228
5-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-2-methoxypyridine
CID 175294527

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione (CID 166153986) is ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione is CC.COc1ccc(CC2=C(C)C(=O)c3ccccc3C2=O)cn1.COc1ncc(CC2=C(C)C(=O)c3ccccc3C2=O)cn1.
What is the InChIKey of ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is YRJRXSKAQGAHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3.C17H14N2O3.C2H6/c1-11-15(9-12-7-8-16(22-2)19-10-12)18(21)14-6-4-3-5-13(14)17(11)20;1-10-14(7-11-8-18-17(22-2)19-9-11)16(21)13-6-4-3-5-12(13)15(10)20;1-2/h3-8,10H,9H2,1-2H3;3-6,8-9H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione?
ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 617.70 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 166153986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).