4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine

C64H54BBrN6O11 — CID 159044761

IUPAC4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine
SMILESCc1nc2ncccc2cc1C(=O)NCc1cc(-c2ccccc2)co1.Cc1nc2ncccc2cc1C(=O)O.NCc1cc(-c2ccccc2)co1.O=Cc1cc(-c2ccccc2)co1.O=Cc1cc(Br)co1.OB(O)c1ccccc1
InChIInChI=1S/C21H17N3O2.C11H11NO.C11H8O2.C10H8N2O2.C6H7BO2.C5H3BrO2/c1-14-19(11-16-8-5-9-22-20(16)24-14)21(25)23-12-18-10-17(13-26-18)15-6-3-2-4-7-15;2*12-7-11-6-10(8-13-11)9-4-2-1-3-5-9;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;8-7(9)6-4-2-1-3-5-6;6-4-1-5(2-7)8-3-4/h2-11,13H,12H2,1H3,(H,23,25);1-6,8H,7,12H2;1-8H;2-5H,1H3,(H,13,14);1-5,8-9H;1-3H
InChIKeyJWMZYDQJGUJGAS-UHFFFAOYSA-N
MW1173.88 g/mol
LogP12.15
Rot. Bonds11

About 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine

4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine (PubChem CID 159044761) has the molecular formula C64H54BBrN6O11 and a molecular weight of 1173.88 g/mol. Its IUPAC name is 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine.

Molecular Properties

Compound Name4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine
PubChem CID159044761
Molecular FormulaC64H54BBrN6O11
Molecular Weight1173.88 g/mol
Exact Mass1172.31
IUPAC Name4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine
SMILESCc1nc2ncccc2cc1C(=O)NCc1cc(-c2ccccc2)co1.Cc1nc2ncccc2cc1C(=O)O.NCc1cc(-c2ccccc2)co1.O=Cc1cc(-c2ccccc2)co1.O=Cc1cc(Br)co1.OB(O)c1ccccc1
InChIInChI=1S/C21H17N3O2.C11H11NO.C11H8O2.C10H8N2O2.C6H7BO2.C5H3BrO2/c1-14-19(11-16-8-5-9-22-20(16)24-14)21(25)23-12-18-10-17(13-26-18)15-6-3-2-4-7-15;2*12-7-11-6-10(8-13-11)9-4-2-1-3-5-9;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;8-7(9)6-4-2-1-3-5-6;6-4-1-5(2-7)8-3-4/h2-11,13H,12H2,1H3,(H,23,25);1-6,8H,7,12H2;1-8H;2-5H,1H3,(H,13,14);1-5,8-9H;1-3H
InChIKeyJWMZYDQJGUJGAS-UHFFFAOYSA-N
XLogP12.15
TPSA271.14 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.88
LogP ≤ 512.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine?
The IUPAC name of 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine (CID 159044761) is 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine.
What is the SMILES notation for 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine?
The canonical SMILES for 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine is Cc1nc2ncccc2cc1C(=O)NCc1cc(-c2ccccc2)co1.Cc1nc2ncccc2cc1C(=O)O.NCc1cc(-c2ccccc2)co1.O=Cc1cc(-c2ccccc2)co1.O=Cc1cc(Br)co1.OB(O)c1ccccc1.
What is the InChIKey of 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine?
The InChIKey is JWMZYDQJGUJGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2.C11H11NO.C11H8O2.C10H8N2O2.C6H7BO2.C5H3BrO2/c1-14-19(11-16-8-5-9-22-20(16)24-14)21(25)23-12-18-10-17(13-26-18)15-6-3-2-4-7-15;2*12-7-11-6-10(8-13-11)9-4-2-1-3-5-9;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;8-7(9)6-4-2-1-3-5-6;6-4-1-5(2-7)8-3-4/h2-11,13H,12H2,1H3,(H,23,25);1-6,8H,7,12H2;1-8H;2-5H,1H3,(H,13,14);1-5,8-9H;1-3H.
What are the key properties of 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine?
4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine has a molecular weight of 1173.88 g/mol, XLogP of 12.15, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine is sourced from PubChem (CID 159044761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).