N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide

C30H52N2O6 — CID 90918170

IUPACN-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide
SMILESCCCC1(C)N(CC(C)C)C(=O)C(CCOCC=CCOC(C)C)=CC1(C)N(COC)C(=O)C=CCOC
InChIInChI=1S/C30H52N2O6/c1-10-16-29(6)30(7,32(23-36-9)27(33)14-13-17-35-8)21-26(28(34)31(29)22-24(2)3)15-20-37-18-11-12-19-38-25(4)5/h11-14,21,24-25H,10,15-20,22-23H2,1-9H3
InChIKeyLCCUAHITMUFBQI-UHFFFAOYSA-N
MW536.75 g/mol
LogP4.75
Rot. Bonds18

About N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide

N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide (PubChem CID 90918170) has the molecular formula C30H52N2O6 and a molecular weight of 536.75 g/mol. Its IUPAC name is N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide.

Molecular Properties

Compound NameN-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide
PubChem CID90918170
Molecular FormulaC30H52N2O6
Molecular Weight536.75 g/mol
Exact Mass536.38
IUPAC NameN-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide
SMILESCCCC1(C)N(CC(C)C)C(=O)C(CCOCC=CCOC(C)C)=CC1(C)N(COC)C(=O)C=CCOC
InChIInChI=1S/C30H52N2O6/c1-10-16-29(6)30(7,32(23-36-9)27(33)14-13-17-35-8)21-26(28(34)31(29)22-24(2)3)15-20-37-18-11-12-19-38-25(4)5/h11-14,21,24-25H,10,15-20,22-23H2,1-9H3
InChIKeyLCCUAHITMUFBQI-UHFFFAOYSA-N
XLogP4.75
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.75
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide?
The IUPAC name of N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide (CID 90918170) is N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide.
What is the SMILES notation for N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide?
The canonical SMILES for N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide is CCCC1(C)N(CC(C)C)C(=O)C(CCOCC=CCOC(C)C)=CC1(C)N(COC)C(=O)C=CCOC.
What is the InChIKey of N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide?
The InChIKey is LCCUAHITMUFBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O6/c1-10-16-29(6)30(7,32(23-36-9)27(33)14-13-17-35-8)21-26(28(34)31(29)22-24(2)3)15-20-37-18-11-12-19-38-25(4)5/h11-14,21,24-25H,10,15-20,22-23H2,1-9H3.
What are the key properties of N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide?
N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide has a molecular weight of 536.75 g/mol, XLogP of 4.75, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dimethyl-1-(2-methylpropyl)-6-oxo-5-[2-(4-propan-2-yloxybut-2-enoxy)ethyl]-2-propyl-3-pyridinyl]-4-methoxy-N-(methoxymethyl)but-2-enamide is sourced from PubChem (CID 90918170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).