8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine

C36H38Br2N6O3 — CID 157228091

IUPAC8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine
SMILESC.C.C[C@@H](N)c1ccccc1.C[C@@H](NC(=O)c1ccc2cncc(Br)c2n1)c1ccccc1.O=C(O)c1ccc2cncc(Br)c2n1
InChIInChI=1S/C17H14BrN3O.C9H5BrN2O2.C8H11N.2CH4/c1-11(12-5-3-2-4-6-12)20-17(22)15-8-7-13-9-19-10-14(18)16(13)21-15;10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6;1-7(9)8-5-3-2-4-6-8;;/h2-11H,1H3,(H,20,22);1-4H,(H,13,14);2-7H,9H2,1H3;2*1H4/t11-;;7-;;/m1.1../s1
InChIKeyATTZGWPXGRZMDU-FCECFVSWSA-N
MW762.55 g/mol
LogP8.95
Rot. Bonds5

About 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine

8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine (PubChem CID 157228091) has the molecular formula C36H38Br2N6O3 and a molecular weight of 762.55 g/mol. Its IUPAC name is 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine.

Molecular Properties

Compound Name8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine
PubChem CID157228091
Molecular FormulaC36H38Br2N6O3
Molecular Weight762.55 g/mol
Exact Mass760.14
IUPAC Name8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine
SMILESC.C.C[C@@H](N)c1ccccc1.C[C@@H](NC(=O)c1ccc2cncc(Br)c2n1)c1ccccc1.O=C(O)c1ccc2cncc(Br)c2n1
InChIInChI=1S/C17H14BrN3O.C9H5BrN2O2.C8H11N.2CH4/c1-11(12-5-3-2-4-6-12)20-17(22)15-8-7-13-9-19-10-14(18)16(13)21-15;10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6;1-7(9)8-5-3-2-4-6-8;;/h2-11H,1H3,(H,20,22);1-4H,(H,13,14);2-7H,9H2,1H3;2*1H4/t11-;;7-;;/m1.1../s1
InChIKeyATTZGWPXGRZMDU-FCECFVSWSA-N
XLogP8.95
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.55
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Bromo-1,6-naphthyridine-2-carboxylic acid hydrobromide
CID 165985728
N-[(5-bromo-2-pyridinyl)methyl]-6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;N-[(5-cyano-2-pyridinyl)methyl]-6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 157697413
N-[(4-bromo-2-pyridinyl)methyl]-6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;N-[(4-cyano-2-pyridinyl)methyl]-6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 160847270
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromo-1,6-naphthyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 167797744
8-(Pyridin-4-ylamino)-1,6-naphthyridine-2-carboxylic acid
CID 69101150
8-(Pyridin-4-ylmethylamino)-1,6-naphthyridine-2-carboxylic acid
CID 69101649
8-(Pyridin-2-ylmethylamino)-1,6-naphthyridine-2-carboxylic acid
CID 69101688
8-(Pyridin-3-ylamino)-1,6-naphthyridine-2-carboxylic acid
CID 69102154
8-(Pyridin-3-ylmethylamino)-1,6-naphthyridine-2-carboxylic acid
CID 69102170
N-cyclohexyl-N-methyl-1,6-naphthyridine-2-carboxamide;1,6-naphthyridine-2-carboxylic acid
CID 69986290
5-Bromo-8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,6-naphthyridine-7-carboxylic acid
CID 71526872
4-[8-Bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
CID 142467354

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine?
The IUPAC name of 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine (CID 157228091) is 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine.
What is the SMILES notation for 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine?
The canonical SMILES for 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine is C.C.C[C@@H](N)c1ccccc1.C[C@@H](NC(=O)c1ccc2cncc(Br)c2n1)c1ccccc1.O=C(O)c1ccc2cncc(Br)c2n1.
What is the InChIKey of 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine?
The InChIKey is ATTZGWPXGRZMDU-FCECFVSWSA-N. The full InChI is InChI=1S/C17H14BrN3O.C9H5BrN2O2.C8H11N.2CH4/c1-11(12-5-3-2-4-6-12)20-17(22)15-8-7-13-9-19-10-14(18)16(13)21-15;10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6;1-7(9)8-5-3-2-4-6-8;;/h2-11H,1H3,(H,20,22);1-4H,(H,13,14);2-7H,9H2,1H3;2*1H4/t11-;;7-;;/m1.1../s1.
What are the key properties of 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine?
8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine has a molecular weight of 762.55 g/mol, XLogP of 8.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine is sourced from PubChem (CID 157228091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).