5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide)

C134H169Cl2N13O22 — CID 158574600

About 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide)

5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide) (PubChem CID 158574600) has the molecular formula C134H169Cl2N13O22 and a molecular weight of 2384.80 g/mol. Its IUPAC name is 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide).

Molecular Properties

• Compound Name: 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide)
• PubChem CID: 158574600
• Molecular Formula: C134H169Cl2N13O22
• Molecular Weight: 2384.80 g/mol
• Exact Mass: 2382.19
• IUPAC Name: 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide)
• SMILES: C.CC(=O)CCCN.CC(C)(C)C.COc1ccc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)nc1OC.COc1cccc(Cl)n1.COc1nc(Cl)ccc1C=O.COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCCC(C)=O)c(OC)n4)c3C)c2C)ccc1CCCCNC(C)=O.COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCCC(C)=O)c(OC)n4)c3C)c2C)ccc1CCCCNC(C)=O
• InChI: InChI=1S/2C40H50N4O6.C30H30N2O6.C7H6ClNO2.C6H6ClNO.C5H11NO.C5H12.CH4/c2*1-27(45)12-11-22-41-24-32-19-21-38(44-40(32)48-6)50-26-34-15-10-17-36(29(34)3)35-16-9-14-33(28(35)2)25-49-37-20-18-31(39(43-37)47-5)13-7-8-23-42-30(4)46;1-19-22(17-37-27-14-12-21(16-33)29(31-27)35-4)8-6-10-24(19)25-11-7-9-23(20(25)2)18-38-28-15-13-26(34-3)30(32-28)36-5;1-11-7-5(4-10)2-3-6(8)9-7;1-9-6-4-2-3-5(7)8-6;1-5(7)3-2-4-6;1-5(2,3)4;/h2*9-10,14-21,41H,7-8,11-13,22-26H2,1-6H3,(H,42,46);6-16H,17-18H2,1-5H3;2-4H,1H3;2-4H,1H3;2-4,6H2,1H3;1-4H3;1H4
• InChIKey: HSMUSVXUWLFJOQ-UHFFFAOYSA-N
• XLogP: 25.77
• TPSA: 435.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 57
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2384.80
LogP ≤ 5	25.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide)?

The IUPAC name of 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide) (CID 158574600) is 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide).

What is the SMILES notation for 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide)?

The canonical SMILES for 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide) is C.CC(=O)CCCN.CC(C)(C)C.COc1ccc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)nc1OC.COc1cccc(Cl)n1.COc1nc(Cl)ccc1C=O.COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCCC(C)=O)c(OC)n4)c3C)c2C)ccc1CCCCNC(C)=O.COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCCC(C)=O)c(OC)n4)c3C)c2C)ccc1CCCCNC(C)=O.

What is the InChIKey of 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide)?

The InChIKey is HSMUSVXUWLFJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H50N4O6.C30H30N2O6.C7H6ClNO2.C6H6ClNO.C5H11NO.C5H12.CH4/c2*1-27(45)12-11-22-41-24-32-19-21-38(44-40(32)48-6)50-26-34-15-10-17-36(29(34)3)35-16-9-14-33(28(35)2)25-49-37-20-18-31(39(43-37)47-5)13-7-8-23-42-30(4)46;1-19-22(17-37-27-14-12-21(16-33)29(31-27)35-4)8-6-10-24(19)25-11-7-9-23(20(25)2)18-38-28-15-13-26(34-3)30(32-28)36-5;1-11-7-5(4-10)2-3-6(8)9-7;1-9-6-4-2-3-5(7)8-6;1-5(7)3-2-4-6;1-5(2,3)4;/h2*9-10,14-21,41H,7-8,11-13,22-26H2,1-6H3,(H,42,46);6-16H,17-18H2,1-5H3;2-4H,1H3;2-4H,1H3;2-4,6H2,1H3;1-4H3;1H4.

What are the key properties of 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide)?

5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide) has a molecular weight of 2384.80 g/mol, XLogP of 25.77, 57 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-aminopentan-2-one;2-chloro-6-methoxypyridine;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde;2,2-dimethylpropane;methane;bis(N-[4-[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]butyl]acetamide) is sourced from PubChem (CID 158574600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).