N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride

C27H37BrClN3O3 — CID 66896692

IUPACN-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride
SMILESCOCCCc1cc(CN(C(=O)C2CNCCC2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C.Cl
InChIInChI=1S/C27H36BrN3O3.ClH/c1-18-20(5-4-12-34-3)13-19(14-25(18)28)17-31(22-6-7-22)27(33)24-16-29-10-8-23(24)21-9-11-30(2)26(32)15-21;/h9,11,13-15,22-24,29H,4-8,10,12,16-17H2,1-3H3;1H
InChIKeyXAGQPLQADHWCGZ-UHFFFAOYSA-N
MW566.97 g/mol
LogP4.34
Rot. Bonds9

About N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride

N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 66896692) has the molecular formula C27H37BrClN3O3 and a molecular weight of 566.97 g/mol. Its IUPAC name is N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride
PubChem CID66896692
Molecular FormulaC27H37BrClN3O3
Molecular Weight566.97 g/mol
Exact Mass565.17
IUPAC NameN-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride
SMILESCOCCCc1cc(CN(C(=O)C2CNCCC2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C.Cl
InChIInChI=1S/C27H36BrN3O3.ClH/c1-18-20(5-4-12-34-3)13-19(14-25(18)28)17-31(22-6-7-22)27(33)24-16-29-10-8-23(24)21-9-11-30(2)26(32)15-21;/h9,11,13-15,22-24,29H,4-8,10,12,16-17H2,1-3H3;1H
InChIKeyXAGQPLQADHWCGZ-UHFFFAOYSA-N
XLogP4.34
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride (CID 66896692) is N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride is COCCCc1cc(CN(C(=O)C2CNCCC2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C.Cl.
What is the InChIKey of N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is XAGQPLQADHWCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN3O3.ClH/c1-18-20(5-4-12-34-3)13-19(14-25(18)28)17-31(22-6-7-22)27(33)24-16-29-10-8-23(24)21-9-11-30(2)26(32)15-21;/h9,11,13-15,22-24,29H,4-8,10,12,16-17H2,1-3H3;1H.
What are the key properties of N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride?
N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 566.97 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 66896692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).