(3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C26H32BrN3O3 — CID 58170900

IUPAC(3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOC/C=C/c1cc(Br)cc(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C26H32BrN3O3/c1-29-10-8-20(15-25(29)31)23-7-9-28-16-24(23)26(32)30(22-5-6-22)17-19-12-18(4-3-11-33-2)13-21(27)14-19/h3-4,8,10,12-15,22-24,28H,5-7,9,11,16-17H2,1-2H3/b4-3+/t23?,24-/m0/s1
InChIKeyJFZBAUVWWUJBSF-QRYWAHRUSA-N
MW514.46 g/mol
LogP3.69
Rot. Bonds8

About (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 58170900) has the molecular formula C26H32BrN3O3 and a molecular weight of 514.46 g/mol. Its IUPAC name is (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID58170900
Molecular FormulaC26H32BrN3O3
Molecular Weight514.46 g/mol
Exact Mass513.16
IUPAC Name(3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOC/C=C/c1cc(Br)cc(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C26H32BrN3O3/c1-29-10-8-20(15-25(29)31)23-7-9-28-16-24(23)26(32)30(22-5-6-22)17-19-12-18(4-3-11-33-2)13-21(27)14-19/h3-4,8,10,12-15,22-24,28H,5-7,9,11,16-17H2,1-2H3/b4-3+/t23?,24-/m0/s1
InChIKeyJFZBAUVWWUJBSF-QRYWAHRUSA-N
XLogP3.69
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 58170900) is (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COC/C=C/c1cc(Br)cc(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1.
What is the InChIKey of (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is JFZBAUVWWUJBSF-QRYWAHRUSA-N. The full InChI is InChI=1S/C26H32BrN3O3/c1-29-10-8-20(15-25(29)31)23-7-9-28-16-24(23)26(32)30(22-5-6-22)17-19-12-18(4-3-11-33-2)13-21(27)14-19/h3-4,8,10,12-15,22-24,28H,5-7,9,11,16-17H2,1-2H3/b4-3+/t23?,24-/m0/s1.
What are the key properties of (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 514.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 58170900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).