1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C85H96BBrClN9O5 — CID 158810149

IUPAC1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(C2CCCCC2)cc1.Cc1nc2ncccc2cc1C(=O)O.Cl.NCc1ccc(C2CCCCC2)cc1.OB(O)C1=CCCCC1.[C-]#[N+]c1ccc(Br)cc1.[C-]#[N+]c1ccc(C2=CCCCC2)cc1.[C-]#[N+]c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H25N3O.C13H15N.C13H13N.C13H19N.C10H8N2O2.C7H4BrN.C6H11BO2.ClH/c1-16-21(14-20-8-5-13-24-22(20)26-16)23(27)25-15-17-9-11-19(12-10-17)18-6-3-2-4-7-18;2*1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-9-7-4-2-6(8)3-5-7;8-7(9)6-4-2-1-3-5-6;/h5,8-14,18H,2-4,6-7,15H2,1H3,(H,25,27);7-11H,2-6H2;5,7-10H,2-4,6H2;6-9,12H,1-5,10,14H2;2-5H,1H3,(H,13,14);2-5H;4,8-9H,1-3,5H2;1H
InChIKeyFHFBLAIYIUCZAF-UHFFFAOYSA-N
MW1449.93 g/mol
LogP22.15
Rot. Bonds10

About 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride

1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 158810149) has the molecular formula C85H96BBrClN9O5 and a molecular weight of 1449.93 g/mol. Its IUPAC name is 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID158810149
Molecular FormulaC85H96BBrClN9O5
Molecular Weight1449.93 g/mol
Exact Mass1447.65
IUPAC Name1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(C2CCCCC2)cc1.Cc1nc2ncccc2cc1C(=O)O.Cl.NCc1ccc(C2CCCCC2)cc1.OB(O)C1=CCCCC1.[C-]#[N+]c1ccc(Br)cc1.[C-]#[N+]c1ccc(C2=CCCCC2)cc1.[C-]#[N+]c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H25N3O.C13H15N.C13H13N.C13H19N.C10H8N2O2.C7H4BrN.C6H11BO2.ClH/c1-16-21(14-20-8-5-13-24-22(20)26-16)23(27)25-15-17-9-11-19(12-10-17)18-6-3-2-4-7-18;2*1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-9-7-4-2-6(8)3-5-7;8-7(9)6-4-2-1-3-5-6;/h5,8-14,18H,2-4,6-7,15H2,1H3,(H,25,27);7-11H,2-6H2;5,7-10H,2-4,6H2;6-9,12H,1-5,10,14H2;2-5H,1H3,(H,13,14);2-5H;4,8-9H,1-3,5H2;1H
InChIKeyFHFBLAIYIUCZAF-UHFFFAOYSA-N
XLogP22.15
TPSA197.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001449.93
LogP ≤ 522.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)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

1-fluoro-4-isocyano-2-(trifluoromethyl)benzene;4-isocyano-1-methyl-2-(trifluoromethyl)benzene;2-methyl-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;[4-methyl-3-(trifluoromethyl)phenyl]methanamine
CID 160068273
1-bromo-4-isocyano-2-(trifluoromethyl)benzene;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methanamine;N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;4-[4-isocyano-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 160283973
1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine
CID 161195664
4-(aminochloranuidylmethyl)-1-(cyclohexen-1-yl)-2-(trifluoromethyl)benzene;1-bromo-4-isocyano-2-(trifluoromethyl)benzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyano-2-(trifluoromethyl)benzene;N-[[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid
CID 162205419
lithium;magnesium;1-bromo-4-isocyanobenzene;hydride;4-(4-isocyanophenyl)-3,6-dihydro-2H-pyran;4-(4-isocyanophenyl)oxane;4-(4-isocyanophenyl)oxan-4-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;oxan-4-one;[4-(oxan-4-yl)phenyl]methanamine;propane;dichloride
CID 157114099
lithium;magnesium;1-[4-(aminomethyl)phenyl]cyclohexan-1-ol;1-bromo-4-isocyanobenzene;cyclohexanone;1-(4-ethylphenyl)cyclohexan-1-ol;hydride;N-[[4-(1-hydroxycyclohexyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;1-(4-isocyanophenyl)cyclohexan-1-ol;2-methyl-1,8-naphthyridine-3-carboxylic acid;propane;dichloride
CID 157673687
N-[[4-(1-hydroxycyclohexyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-(oxan-4-yl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 158574277
5-bromo-2-methylpyridine-3-carboxylic acid;cyclopropylmethanamine;N-(cyclopropylmethyl)-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide;2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid;2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
CID 158814982
2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide;4-pyrrolidin-1-ylbenzaldehyde;(4-pyrrolidin-1-ylphenyl)methanamine
CID 159536568
5-bromo-2-isocyanopyridine;2-isocyano-5-piperidin-1-ylpyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(5-piperidin-1-yl-2-pyridinyl)methyl]-1,8-naphthyridine-3-carboxamide;(5-piperidin-1-yl-2-pyridinyl)methanamine
CID 159682866
2-amino-5-bromopyridine-3-carbaldehyde;2-aminopyridine-3-carbaldehyde;6-bromo-2-methyl-1,8-naphthyridine;N,7-dimethyl-1,8-naphthyridine-3-carboxamide;ethyl 7-methyl-1,8-naphthyridine-3-carboxylate;7-methyl-1,8-naphthyridine-3-carboxylic acid;propan-2-one
CID 161195248
Tert-butyl 5-(7-acetyl-3-phenylpyrido[2,3-b]pyrazin-2-yl)pentanoate;tert-butyl 5-[7-[(4-methylphenyl)methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoate;5-[7-[(4-methylphenyl)methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid;2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylic acid
CID 161217694

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 158810149) is 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride is Cc1nc2ncccc2cc1C(=O)NCc1ccc(C2CCCCC2)cc1.Cc1nc2ncccc2cc1C(=O)O.Cl.NCc1ccc(C2CCCCC2)cc1.OB(O)C1=CCCCC1.[C-]#[N+]c1ccc(Br)cc1.[C-]#[N+]c1ccc(C2=CCCCC2)cc1.[C-]#[N+]c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is FHFBLAIYIUCZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.C13H15N.C13H13N.C13H19N.C10H8N2O2.C7H4BrN.C6H11BO2.ClH/c1-16-21(14-20-8-5-13-24-22(20)26-16)23(27)25-15-17-9-11-19(12-10-17)18-6-3-2-4-7-18;2*1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-9-7-4-2-6(8)3-5-7;8-7(9)6-4-2-1-3-5-6;/h5,8-14,18H,2-4,6-7,15H2,1H3,(H,25,27);7-11H,2-6H2;5,7-10H,2-4,6H2;6-9,12H,1-5,10,14H2;2-5H,1H3,(H,13,14);2-5H;4,8-9H,1-3,5H2;1H.
What are the key properties of 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1449.93 g/mol, XLogP of 22.15, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-isocyanobenzene;cyclohexen-1-ylboronic acid;1-(cyclohexen-1-yl)-4-isocyanobenzene;1-cyclohexyl-4-isocyanobenzene;(4-cyclohexylphenyl)methanamine;N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 158810149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).