2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane

C33H47N5O4 — CID 158320829

IUPAC2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane
SMILESC.CC(=O)C1CCCCC1.CC(C)(C)OC(=O)N1CCC(c2ccc3cccnc3n2)CC1.Nc1ncccc1C=O
InChIInChI=1S/C18H23N3O2.C8H14O.C6H6N2O.CH4/c1-18(2,3)23-17(22)21-11-8-13(9-12-21)15-7-6-14-5-4-10-19-16(14)20-15;1-7(9)8-5-3-2-4-6-8;7-6-5(4-9)2-1-3-8-6;/h4-7,10,13H,8-9,11-12H2,1-3H3;8H,2-6H2,1H3;1-4H,(H2,7,8);1H4
InChIKeyGOVDKNHEFMQQKY-UHFFFAOYSA-N
MW577.77 g/mol
LogP7.01
Rot. Bonds3

About 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane

2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane (PubChem CID 158320829) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane.

Molecular Properties

Compound Name2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane
PubChem CID158320829
Molecular FormulaC33H47N5O4
Molecular Weight577.77 g/mol
Exact Mass577.36
IUPAC Name2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane
SMILESC.CC(=O)C1CCCCC1.CC(C)(C)OC(=O)N1CCC(c2ccc3cccnc3n2)CC1.Nc1ncccc1C=O
InChIInChI=1S/C18H23N3O2.C8H14O.C6H6N2O.CH4/c1-18(2,3)23-17(22)21-11-8-13(9-12-21)15-7-6-14-5-4-10-19-16(14)20-15;1-7(9)8-5-3-2-4-6-8;7-6-5(4-9)2-1-3-8-6;/h4-7,10,13H,8-9,11-12H2,1-3H3;8H,2-6H2,1H3;1-4H,(H2,7,8);1H4
InChIKeyGOVDKNHEFMQQKY-UHFFFAOYSA-N
XLogP7.01
TPSA128.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-Difluorophenyl)-7-methyl-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-amine
CID 53132250
1-(4-Benzoylpiperazin-1-yl)-2-(1,8-naphthyridin-2-yl)ethane-1,2-dione
CID 155541826
N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 46503297
6-Benzyl-3-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 118238408
N-cyclohexyl-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,8-naphthyridine-4-carboxamide
CID 11191476
(4-((3,5-Dimethylphenyl)amino)-7-methyl-1,8-naphthyridin-3-yl)(morpholino)methanone
CID 49660491
(7-Methyl-4-(m-tolylamino)-1,8-naphthyridin-3-yl)(morpholino)methanone
CID 49660495
(7-Methyl-4-(p-tolylamino)-1,8-naphthyridin-3-yl)(morpholino)methanone
CID 49660496
(4-((3-Ethylphenyl)amino)-7-methyl-1,8-naphthyridin-3-yl)(morpholino)methanone
CID 49660505
(4-((4-Ethylphenyl)amino)-7-methyl-1,8-naphthyridin-3-yl)(morpholino)methanone
CID 49660506
(2-Ethylpiperidin-1-yl)(7-methyl-4-(phenylamino)-1,8-naphthyridin-3-yl)methanone
CID 49660574
(2-methyl-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 24732756

Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane (CID 158320829) is 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane is C.CC(=O)C1CCCCC1.CC(C)(C)OC(=O)N1CCC(c2ccc3cccnc3n2)CC1.Nc1ncccc1C=O.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane?
The InChIKey is GOVDKNHEFMQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C8H14O.C6H6N2O.CH4/c1-18(2,3)23-17(22)21-11-8-13(9-12-21)15-7-6-14-5-4-10-19-16(14)20-15;1-7(9)8-5-3-2-4-6-8;7-6-5(4-9)2-1-3-8-6;/h4-7,10,13H,8-9,11-12H2,1-3H3;8H,2-6H2,1H3;1-4H,(H2,7,8);1H4.
What are the key properties of 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane?
2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane has a molecular weight of 577.77 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;tert-butyl 4-(1,8-naphthyridin-2-yl)piperidine-1-carboxylate;1-cyclohexylethanone;methane is sourced from PubChem (CID 158320829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).