(E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide

C36H36Cl2N6O4 — CID 155108691

About (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide

(E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide (PubChem CID 155108691) has the molecular formula C36H36Cl2N6O4 and a molecular weight of 687.63 g/mol. Its IUPAC name is (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide
• PubChem CID: 155108691
• Molecular Formula: C36H36Cl2N6O4
• Molecular Weight: 687.63 g/mol
• Exact Mass: 686.22
• IUPAC Name: (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide
• SMILES: C/C=C/C(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c2nccn23)c(OC)cc1N1CCN(C2CC2)CC1
• InChI: InChI=1S/C36H36Cl2N6O4/c1-5-6-32(45)41-26-16-23(29(46-2)18-28(26)43-13-11-42(12-14-43)22-7-8-22)25-17-27-21(20-40-25)15-24(36-39-9-10-44(27)36)33-34(37)30(47-3)19-31(48-4)35(33)38/h5-6,9-10,15-20,22H,7-8,11-14H2,1-4H3,(H,41,45)/b6-5+
• InChIKey: NMUZVUZSQFPOTD-AATRIKPKSA-N
• XLogP: 7.35
• TPSA: 93.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.63
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide?

The IUPAC name of (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide (CID 155108691) is (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide.

What is the SMILES notation for (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide?

The canonical SMILES for (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide is C/C=C/C(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c2nccn23)c(OC)cc1N1CCN(C2CC2)CC1.

What is the InChIKey of (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide?

The InChIKey is NMUZVUZSQFPOTD-AATRIKPKSA-N. The full InChI is InChI=1S/C36H36Cl2N6O4/c1-5-6-32(45)41-26-16-23(29(46-2)18-28(26)43-13-11-42(12-14-43)22-7-8-22)25-17-27-21(20-40-25)15-24(36-39-9-10-44(27)36)33-34(37)30(47-3)19-31(48-4)35(33)38/h5-6,9-10,15-20,22H,7-8,11-14H2,1-4H3,(H,41,45)/b6-5+.

What are the key properties of (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide?

(E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide has a molecular weight of 687.63 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 155108691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).