acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one

C29H46BrN3O3 — CID 143888476

IUPACacetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one
SMILESC#C.C/C=C(\C=C(/C)Br)CN(C(=O)[C@@H]1CCCNC1)C1CC1.CCCCOC.Cn1ccccc1=O
InChIInChI=1S/C16H25BrN2O.C6H7NO.C5H12O.C2H2/c1-3-13(9-12(2)17)11-19(15-6-7-15)16(20)14-5-4-8-18-10-14;1-7-5-3-2-4-6(7)8;1-3-4-5-6-2;1-2/h3,9,14-15,18H,4-8,10-11H2,1-2H3;2-5H,1H3;3-5H2,1-2H3;1-2H/b12-9+,13-3+;;;/t14-;;;/m1.../s1
InChIKeyPJAJLROMGJGUCF-KMPDDAMZSA-N
MW564.61 g/mol
LogP5.29
Rot. Bonds8

About acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one

acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one (PubChem CID 143888476) has the molecular formula C29H46BrN3O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one.

Molecular Properties

Compound Nameacetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one
PubChem CID143888476
Molecular FormulaC29H46BrN3O3
Molecular Weight564.61 g/mol
Exact Mass563.27
IUPAC Nameacetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one
SMILESC#C.C/C=C(\C=C(/C)Br)CN(C(=O)[C@@H]1CCCNC1)C1CC1.CCCCOC.Cn1ccccc1=O
InChIInChI=1S/C16H25BrN2O.C6H7NO.C5H12O.C2H2/c1-3-13(9-12(2)17)11-19(15-6-7-15)16(20)14-5-4-8-18-10-14;1-7-5-3-2-4-6(7)8;1-3-4-5-6-2;1-2/h3,9,14-15,18H,4-8,10-11H2,1-2H3;2-5H,1H3;3-5H2,1-2H3;1-2H/b12-9+,13-3+;;;/t14-;;;/m1.../s1
InChIKeyPJAJLROMGJGUCF-KMPDDAMZSA-N
XLogP5.29
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one?
The IUPAC name of acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one (CID 143888476) is acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one.
What is the SMILES notation for acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one?
The canonical SMILES for acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one is C#C.C/C=C(\C=C(/C)Br)CN(C(=O)[C@@H]1CCCNC1)C1CC1.CCCCOC.Cn1ccccc1=O.
What is the InChIKey of acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one?
The InChIKey is PJAJLROMGJGUCF-KMPDDAMZSA-N. The full InChI is InChI=1S/C16H25BrN2O.C6H7NO.C5H12O.C2H2/c1-3-13(9-12(2)17)11-19(15-6-7-15)16(20)14-5-4-8-18-10-14;1-7-5-3-2-4-6(7)8;1-3-4-5-6-2;1-2/h3,9,14-15,18H,4-8,10-11H2,1-2H3;2-5H,1H3;3-5H2,1-2H3;1-2H/b12-9+,13-3+;;;/t14-;;;/m1.../s1.
What are the key properties of acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one?
acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one has a molecular weight of 564.61 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3R)-N-[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]-N-cyclopropylpiperidine-3-carboxamide;1-methoxybutane;1-methylpyridin-2-one is sourced from PubChem (CID 143888476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).