ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline

C42H39Cl3N8O4 — CID 162182812

IUPACethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1Cl.[C-]#[N+]C(C)(C)c1ccc(N)cc1.[C-]#[N+]C(C)(C)c1ccc(Nc2c(C(=O)OCC)cnc3ccc(Cl)nc23)cc1
InChIInChI=1S/C21H19ClN4O2.C11H8Cl2N2O2.C10H12N2/c1-5-28-20(27)15-12-24-16-10-11-17(22)26-19(16)18(15)25-14-8-6-13(7-9-14)21(2,3)23-4;1-2-17-11(16)6-5-14-7-3-4-8(12)15-10(7)9(6)13;1-10(2,12-3)8-4-6-9(11)7-5-8/h6-12H,5H2,1-3H3,(H,24,25);3-5H,2H2,1H3;4-7H,11H2,1-2H3
InChIKeyZPGLZLJKFQVUBR-UHFFFAOYSA-N
MW826.18 g/mol
LogP10.89
Rot. Bonds8

About ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline

ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline (PubChem CID 162182812) has the molecular formula C42H39Cl3N8O4 and a molecular weight of 826.18 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline
PubChem CID162182812
Molecular FormulaC42H39Cl3N8O4
Molecular Weight826.18 g/mol
Exact Mass824.22
IUPAC Nameethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1Cl.[C-]#[N+]C(C)(C)c1ccc(N)cc1.[C-]#[N+]C(C)(C)c1ccc(Nc2c(C(=O)OCC)cnc3ccc(Cl)nc23)cc1
InChIInChI=1S/C21H19ClN4O2.C11H8Cl2N2O2.C10H12N2/c1-5-28-20(27)15-12-24-16-10-11-17(22)26-19(16)18(15)25-14-8-6-13(7-9-14)21(2,3)23-4;1-2-17-11(16)6-5-14-7-3-4-8(12)15-10(7)9(6)13;1-10(2,12-3)8-4-6-9(11)7-5-8/h6-12H,5H2,1-3H3,(H,24,25);3-5H,2H2,1H3;4-7H,11H2,1-2H3
InChIKeyZPGLZLJKFQVUBR-UHFFFAOYSA-N
XLogP10.89
TPSA150.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.18
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline?
The IUPAC name of ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline (CID 162182812) is ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline.
What is the SMILES notation for ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline?
The canonical SMILES for ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline is CCOC(=O)c1cnc2ccc(Cl)nc2c1Cl.[C-]#[N+]C(C)(C)c1ccc(N)cc1.[C-]#[N+]C(C)(C)c1ccc(Nc2c(C(=O)OCC)cnc3ccc(Cl)nc23)cc1.
What is the InChIKey of ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline?
The InChIKey is ZPGLZLJKFQVUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2.C11H8Cl2N2O2.C10H12N2/c1-5-28-20(27)15-12-24-16-10-11-17(22)26-19(16)18(15)25-14-8-6-13(7-9-14)21(2,3)23-4;1-2-17-11(16)6-5-14-7-3-4-8(12)15-10(7)9(6)13;1-10(2,12-3)8-4-6-9(11)7-5-8/h6-12H,5H2,1-3H3,(H,24,25);3-5H,2H2,1H3;4-7H,11H2,1-2H3.
What are the key properties of ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline?
ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline has a molecular weight of 826.18 g/mol, XLogP of 10.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(2-isocyanopropan-2-yl)anilino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate;4-(2-isocyanopropan-2-yl)aniline is sourced from PubChem (CID 162182812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).