N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide

C38H48N6O6 — CID 134240618

IUPACN-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCNC(C)=O)c(OC)n4)c3C)c2C)ccc1CNCCNC(C)=O
InChIInChI=1S/C38H48N6O6/c1-25-31(23-49-35-15-13-29(37(43-35)47-5)21-39-17-19-41-27(3)45)9-7-11-33(25)34-12-8-10-32(26(34)2)24-50-36-16-14-30(38(44-36)48-6)22-40-18-20-42-28(4)46/h7-16,39-40H,17-24H2,1-6H3,(H,41,45)(H,42,46)
InChIKeyZNRITEYTYHQVTF-UHFFFAOYSA-N
MW684.84 g/mol
LogP4.39
Rot. Bonds19

About N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide

N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide (PubChem CID 134240618) has the molecular formula C38H48N6O6 and a molecular weight of 684.84 g/mol. Its IUPAC name is N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide
PubChem CID134240618
Molecular FormulaC38H48N6O6
Molecular Weight684.84 g/mol
Exact Mass684.36
IUPAC NameN-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCNC(C)=O)c(OC)n4)c3C)c2C)ccc1CNCCNC(C)=O
InChIInChI=1S/C38H48N6O6/c1-25-31(23-49-35-15-13-29(37(43-35)47-5)21-39-17-19-41-27(3)45)9-7-11-33(25)34-12-8-10-32(26(34)2)24-50-36-16-14-30(38(44-36)48-6)22-40-18-20-42-28(4)46/h7-16,39-40H,17-24H2,1-6H3,(H,41,45)(H,42,46)
InChIKeyZNRITEYTYHQVTF-UHFFFAOYSA-N
XLogP4.39
TPSA144.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.84
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide (CID 134240618) is N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCNC(C)=O)c(OC)n4)c3C)c2C)ccc1CNCCNC(C)=O.
What is the InChIKey of N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide?
The InChIKey is ZNRITEYTYHQVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O6/c1-25-31(23-49-35-15-13-29(37(43-35)47-5)21-39-17-19-41-27(3)45)9-7-11-33(25)34-12-8-10-32(26(34)2)24-50-36-16-14-30(38(44-36)48-6)22-40-18-20-42-28(4)46/h7-16,39-40H,17-24H2,1-6H3,(H,41,45)(H,42,46).
What are the key properties of N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide?
N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide has a molecular weight of 684.84 g/mol, XLogP of 4.39, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[3-[3-[[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 134240618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).