methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

C18H25N3O3 — CID 155044586

IUPACmethyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(N(C)C(C)N(C)C(=O)c3cnccc3C)(C1)C2
InChIInChI=1S/C18H25N3O3/c1-12-6-7-19-8-14(12)15(22)20(3)13(2)21(4)18-9-17(10-18,11-18)16(23)24-5/h6-8,13H,9-11H2,1-5H3
InChIKeyVQQPHBWWALWNRO-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.84
Rot. Bonds5

About methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 155044586) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID155044586
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(N(C)C(C)N(C)C(=O)c3cnccc3C)(C1)C2
InChIInChI=1S/C18H25N3O3/c1-12-6-7-19-8-14(12)15(22)20(3)13(2)21(4)18-9-17(10-18,11-18)16(23)24-5/h6-8,13H,9-11H2,1-5H3
InChIKeyVQQPHBWWALWNRO-UHFFFAOYSA-N
XLogP1.84
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Related Compounds

N-[1-(dimethylamino)ethyl]-N,4-dimethylpyridine-3-carboxamide
CID 139373654
2-[methyl-(4-methylpyridine-3-carbonyl)amino]propanoic acid
CID 110836421
methyl 4-methylpyridine-3-carboxylate
CID 10877301
N-(1-methoxypropan-2-yl)-N-methyl-4-(methylamino)pyridine-3-carboxamide
CID 81242683
(1-methoxycyclobutyl)-(4-methyl-3-pyridinyl)methanone
CID 116706976
2-(dimethylamino)-1-(4-methyl-3-pyridinyl)ethanone
CID 79078017
4-[1-methoxypropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 114244358
2-cyclopropyl-2-methoxy-1-(4-methyl-3-pyridinyl)ethanone
CID 116709093
4-methylpyridine-3-carbonyl chloride
CID 22386188
1-(4-methyl-3-pyridinyl)prop-2-en-1-one
CID 112704889
2-methoxy-2-methyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 79196818
4-chloro-N-methyl-N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 81226725

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (CID 155044586) is methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(N(C)C(C)N(C)C(=O)c3cnccc3C)(C1)C2.
What is the InChIKey of methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is VQQPHBWWALWNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-6-7-19-8-14(12)15(22)20(3)13(2)21(4)18-9-17(10-18,11-18)16(23)24-5/h6-8,13H,9-11H2,1-5H3.
What are the key properties of methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[1-[methyl-(4-methylpyridine-3-carbonyl)amino]ethyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 155044586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).