ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate

C40H51N3O3 — CID 101378464

IUPACethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(CCCOCc4ccccc4)nc3CC(C)C)nc2CC(C)C)nc1CC(C)C
InChIInChI=1S/C40H51N3O3/c1-8-46-40(44)34-19-21-36(43-39(34)25-29(6)7)33-18-20-35(42-38(33)24-28(4)5)32-17-16-31(41-37(32)23-27(2)3)15-12-22-45-26-30-13-10-9-11-14-30/h9-11,13-14,16-21,27-29H,8,12,15,22-26H2,1-7H3
InChIKeyVYELIKOJRWHOEX-UHFFFAOYSA-N
MW621.87 g/mol
LogP9.13
Rot. Bonds16

About ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate

ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 101378464) has the molecular formula C40H51N3O3 and a molecular weight of 621.87 g/mol. Its IUPAC name is ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID101378464
Molecular FormulaC40H51N3O3
Molecular Weight621.87 g/mol
Exact Mass621.39
IUPAC Nameethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(CCCOCc4ccccc4)nc3CC(C)C)nc2CC(C)C)nc1CC(C)C
InChIInChI=1S/C40H51N3O3/c1-8-46-40(44)34-19-21-36(43-39(34)25-29(6)7)33-18-20-35(42-38(33)24-28(4)5)32-17-16-31(41-37(32)23-27(2)3)15-12-22-45-26-30-13-10-9-11-14-30/h9-11,13-14,16-21,27-29H,8,12,15,22-26H2,1-7H3
InChIKeyVYELIKOJRWHOEX-UHFFFAOYSA-N
XLogP9.13
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate with MolForge

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Related Compounds

2-Methylquinoline-3-carboxylic acid ethyl ester
CID 647634
Ethyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 710825
ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate
CID 90644882
3-Ethyl 5-propyl 4,6-dimethyl-2-phenylpyridine-3,5-dicarboxylate
CID 10569216
Diethyl 4-ethyl-2-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10688603
Methyl 6-(4-fluorophenyl)-2-methylnicotinate
CID 822971
Ethyl 2-methyl-4-phenylquinoline-3-carboxylate;hydrochloride
CID 12006291
Diethyl 2,4-diethyl-6-phenylpyridine-3,5-dicarboxylate
CID 44413083
3-Ethyl 5-propyl 2,4-diethyl-6-phenylpyridine-3,5-dicarboxylate
CID 44413084
3-Ethyl 5-propyl 2-ethyl-6-phenyl-4-propylpyridine-3,5-dicarboxylate
CID 44413097
ethyl 2-methyl-6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyridine-3-carboxylate
CID 90644881
Ethyl 6-(4-fluorophenyl)-2-methyl-4-(trifluoromethyl)nicotinate
CID 892208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate (CID 101378464) is ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-c2ccc(-c3ccc(CCCOCc4ccccc4)nc3CC(C)C)nc2CC(C)C)nc1CC(C)C.
What is the InChIKey of ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is VYELIKOJRWHOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O3/c1-8-46-40(44)34-19-21-36(43-39(34)25-29(6)7)33-18-20-35(42-38(33)24-28(4)5)32-17-16-31(41-37(32)23-27(2)3)15-12-22-45-26-30-13-10-9-11-14-30/h9-11,13-14,16-21,27-29H,8,12,15,22-26H2,1-7H3.
What are the key properties of ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate?
ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 621.87 g/mol, XLogP of 9.13, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 101378464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).