6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C63H76Cl2N12O6 — CID 157242566

IUPAC6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCOc1nc(C(C)(C)C)ccc1CN.COc1nc(C(C)(C)C)ccc1CNC(=O)c1cc2cccnc2nc1C.Cc1nc2ncccc2cc1C(=O)O.Cl.[C-]#[N+]c1ccc(C(C)(C)C)nc1Cl.[C-]#[N+]c1ccc(C(C)(C)C)nc1OC
InChIInChI=1S/C21H24N4O2.C11H14N2O.C11H18N2O.C10H11ClN2.C10H8N2O2.ClH/c1-13-16(11-14-7-6-10-22-18(14)24-13)19(26)23-12-15-8-9-17(21(2,3)4)25-20(15)27-5;1-11(2,3)9-7-6-8(12-4)10(13-9)14-5;1-11(2,3)9-6-5-8(7-12)10(13-9)14-4;1-10(2,3)8-6-5-7(12-4)9(11)13-8;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;/h6-11H,12H2,1-5H3,(H,23,26);6-7H,1-3,5H3;5-6H,7,12H2,1-4H3;5-6H,1-3H3;2-5H,1H3,(H,13,14);1H
InChIKeyANKRZOWADVUXGA-UHFFFAOYSA-N
MW1168.28 g/mol
LogP14.00
Rot. Bonds8

About 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride

6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 157242566) has the molecular formula C63H76Cl2N12O6 and a molecular weight of 1168.28 g/mol. Its IUPAC name is 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID157242566
Molecular FormulaC63H76Cl2N12O6
Molecular Weight1168.28 g/mol
Exact Mass1166.54
IUPAC Name6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCOc1nc(C(C)(C)C)ccc1CN.COc1nc(C(C)(C)C)ccc1CNC(=O)c1cc2cccnc2nc1C.Cc1nc2ncccc2cc1C(=O)O.Cl.[C-]#[N+]c1ccc(C(C)(C)C)nc1Cl.[C-]#[N+]c1ccc(C(C)(C)C)nc1OC
InChIInChI=1S/C21H24N4O2.C11H14N2O.C11H18N2O.C10H11ClN2.C10H8N2O2.ClH/c1-13-16(11-14-7-6-10-22-18(14)24-13)19(26)23-12-15-8-9-17(21(2,3)4)25-20(15)27-5;1-11(2,3)9-7-6-8(12-4)10(13-9)14-5;1-11(2,3)9-6-5-8(7-12)10(13-9)14-4;1-10(2,3)8-6-5-7(12-4)9(11)13-8;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;/h6-11H,12H2,1-5H3,(H,23,26);6-7H,1-3,5H3;5-6H,7,12H2,1-4H3;5-6H,1-3H3;2-5H,1H3,(H,13,14);1H
InChIKeyANKRZOWADVUXGA-UHFFFAOYSA-N
XLogP14.00
TPSA231.95 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.28
LogP ≤ 514.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

2-tert-butylpyrimidine;2-tert-butylquinoline;2-chloro-5-propan-2-ylpyridine;ethyl 6-tert-butylpyridine-3-carboxylate;2-methoxy-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;6-propan-2-yl-1H-pyridin-2-one;1-(6-propan-2-yl-3-pyridinyl)ethanol;2-propan-2-yl-6-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 157618371
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 66633706
bis(4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-6-ethoxy-7-methyl-1,8-naphthyridine-3-carboxylic acid);dihydrate;hydrochloride
CID 67657279
ethyl 6-ethoxy-7-methyl-4-[(6-phenoxy-3-pyridinyl)amino]-1,8-naphthyridine-3-carboxylate;7-methyl-N-(6-pyridin-3-yloxy-3-pyridinyl)-1,8-naphthyridin-4-amine
CID 67759973
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 87545318
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(2-chloro-6-cyclopentyl-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 157539956
4-Chloro-3-methyl-2-pentyl-1,8-naphthyridine;2,4-dichloro-3-methyl-1,8-naphthyridine;ethane;methane;methyl 2-aminopyridine-3-carboxylate;6-methyl-7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(2-methylpyrimidin-5-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid
CID 157883878
2-amino-6-chloropyridine-3-carbaldehyde;2-amino-6-chloropyridine-3-carboxylic acid;(2-amino-6-chloro-3-pyridinyl)methanol;N,7-dimethyl-1,8-naphthyridine-3-carboxamide;ethyl 7-chloro-1,8-naphthyridine-3-carboxylate;ethyl 7-methyl-1,8-naphthyridine-3-carboxylate;ethyl prop-2-ynoate;7-methyl-1,8-naphthyridine-3-carboxylic acid
CID 159289576
aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane
CID 159934599
1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate
CID 159971178
6-tert-butylpyridine-3-carbaldehyde;(6-tert-butyl-3-pyridinyl)methanamine;N-[(6-tert-butyl-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2,2-dimethylpropanoic acid;2-methyl-1,8-naphthyridine-3-carboxylic acid;pyridin-3-ylmethanol
CID 160456569
6-Chloro-7-methoxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-1,8-naphthyridine-2,4-dione;methyl 5-chloro-6-methyl-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carboxylate
CID 167626330

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 157242566) is 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride is COc1nc(C(C)(C)C)ccc1CN.COc1nc(C(C)(C)C)ccc1CNC(=O)c1cc2cccnc2nc1C.Cc1nc2ncccc2cc1C(=O)O.Cl.[C-]#[N+]c1ccc(C(C)(C)C)nc1Cl.[C-]#[N+]c1ccc(C(C)(C)C)nc1OC.
What is the InChIKey of 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is ANKRZOWADVUXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C11H14N2O.C11H18N2O.C10H11ClN2.C10H8N2O2.ClH/c1-13-16(11-14-7-6-10-22-18(14)24-13)19(26)23-12-15-8-9-17(21(2,3)4)25-20(15)27-5;1-11(2,3)9-7-6-8(12-4)10(13-9)14-5;1-11(2,3)9-6-5-8(7-12)10(13-9)14-4;1-10(2,3)8-6-5-7(12-4)9(11)13-8;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;/h6-11H,12H2,1-5H3,(H,23,26);6-7H,1-3,5H3;5-6H,7,12H2,1-4H3;5-6H,1-3H3;2-5H,1H3,(H,13,14);1H.
What are the key properties of 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1168.28 g/mol, XLogP of 14.00, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-chloro-3-isocyanopyridine;6-tert-butyl-3-isocyano-2-methoxypyridine;(6-tert-butyl-2-methoxy-3-pyridinyl)methanamine;N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 157242566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).