N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

C21H20BrClN4O3 — CID 153456766

IUPACN-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCc1ccc(Br)nc1NC(=O)C1CC2(CN3C(=O)c4ccccc4C3=O)CC2N1.Cl
InChIInChI=1S/C21H19BrN4O3.ClH/c1-11-6-7-16(22)24-17(11)25-18(27)14-8-21(9-15(21)23-14)10-26-19(28)12-4-2-3-5-13(12)20(26)29;/h2-7,14-15,23H,8-10H2,1H3,(H,24,25,27);1H
InChIKeyGVCDNBZDSPLXIX-UHFFFAOYSA-N
MW491.77 g/mol
LogP2.93
Rot. Bonds4

About N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 153456766) has the molecular formula C21H20BrClN4O3 and a molecular weight of 491.77 g/mol. Its IUPAC name is N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID153456766
Molecular FormulaC21H20BrClN4O3
Molecular Weight491.77 g/mol
Exact Mass490.04
IUPAC NameN-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCc1ccc(Br)nc1NC(=O)C1CC2(CN3C(=O)c4ccccc4C3=O)CC2N1.Cl
InChIInChI=1S/C21H19BrN4O3.ClH/c1-11-6-7-16(22)24-17(11)25-18(27)14-8-21(9-15(21)23-14)10-26-19(28)12-4-2-3-5-13(12)20(26)29;/h2-7,14-15,23H,8-10H2,1H3,(H,24,25,27);1H
InChIKeyGVCDNBZDSPLXIX-UHFFFAOYSA-N
XLogP2.93
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.77
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 153456766) is N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is Cc1ccc(Br)nc1NC(=O)C1CC2(CN3C(=O)c4ccccc4C3=O)CC2N1.Cl.
What is the InChIKey of N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is GVCDNBZDSPLXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3.ClH/c1-11-6-7-16(22)24-17(11)25-18(27)14-8-21(9-15(21)23-14)10-26-19(28)12-4-2-3-5-13(12)20(26)29;/h2-7,14-15,23H,8-10H2,1H3,(H,24,25,27);1H.
What are the key properties of N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 491.77 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 153456766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).