2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol

C34H42N4O4 — CID 146207021

IUPAC2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol
SMILESCCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(OCC)n4)c3C)c2C)ccc1CNCCO
InChIInChI=1S/C34H42N4O4/c1-5-41-33-25(21-35-17-19-39)13-15-31(37-33)29-11-7-9-27(23(29)3)28-10-8-12-30(24(28)4)32-16-14-26(22-36-18-20-40)34(38-32)42-6-2/h7-16,35-36,39-40H,5-6,17-22H2,1-4H3
InChIKeyKVALIAJZZLREEF-UHFFFAOYSA-N
MW570.73 g/mol
LogP5.06
Rot. Bonds15

About 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol

2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol (PubChem CID 146207021) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol
PubChem CID146207021
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Name2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol
SMILESCCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(OCC)n4)c3C)c2C)ccc1CNCCO
InChIInChI=1S/C34H42N4O4/c1-5-41-33-25(21-35-17-19-39)13-15-31(37-33)29-11-7-9-27(23(29)3)28-10-8-12-30(24(28)4)32-16-14-26(22-36-18-20-40)34(38-32)42-6-2/h7-16,35-36,39-40H,5-6,17-22H2,1-4H3
InChIKeyKVALIAJZZLREEF-UHFFFAOYSA-N
XLogP5.06
TPSA108.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Quotane
CID 17714
N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxypyridin-2-yl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridin-3-yl]methylamino]ethyl]acetamide
CID 134240618
PD-1/PD-L1-IN-9
CID 155925913
2-[[2-Methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]ethanol
CID 166626686
2-[[2-Methoxy-6-[3-(3-methoxyphenyl)-2-methylphenyl]-3-pyridinyl]methylamino]ethanol
CID 166626967
2-[[6-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 166631703
3-[[2-Methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propan-1-ol
CID 166632561
(2R)-2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propan-1-ol
CID 166633319
N'-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]ethane-1,2-diamine
CID 166634712
N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]acetamide
CID 166634812
(2S)-3-hydroxy-2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propanoic acid
CID 166635389
(3R)-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]pyrrolidin-3-ol
CID 166635513

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol?
The IUPAC name of 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol (CID 146207021) is 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol?
The canonical SMILES for 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol is CCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(OCC)n4)c3C)c2C)ccc1CNCCO.
What is the InChIKey of 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol?
The InChIKey is KVALIAJZZLREEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-5-41-33-25(21-35-17-19-39)13-15-31(37-33)29-11-7-9-27(23(29)3)28-10-8-12-30(24(28)4)32-16-14-26(22-36-18-20-40)34(38-32)42-6-2/h7-16,35-36,39-40H,5-6,17-22H2,1-4H3.
What are the key properties of 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol?
2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol has a molecular weight of 570.73 g/mol, XLogP of 5.06, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxy-6-[3-[3-[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 146207021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).