N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide

C26H28Cl2N4O4 — CID 155065796

About N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide

N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide (PubChem CID 155065796) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide
• PubChem CID: 155065796
• Molecular Formula: C26H28Cl2N4O4
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.15
• IUPAC Name: N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(N(C)C)cc1-c1n[nH]c2c1CC[C@@](O)(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C26H28Cl2N4O4/c1-6-21(33)29-17-8-7-14(32(2)3)11-16(17)25-15-9-10-26(34,13-18(15)30-31-25)22-23(27)19(35-4)12-20(36-5)24(22)28/h6-8,11-12,34H,1,9-10,13H2,2-5H3,(H,29,33)(H,30,31)/t26-/m0/s1
• InChIKey: BVGASEZDFROVLL-SANMLTNESA-N
• XLogP: 4.97
• TPSA: 99.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide (CID 155065796) is N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N(C)C)cc1-c1n[nH]c2c1CC[C@@](O)(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide?

The InChIKey is BVGASEZDFROVLL-SANMLTNESA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c1-6-21(33)29-17-8-7-14(32(2)3)11-16(17)25-15-9-10-26(34,13-18(15)30-31-25)22-23(27)19(35-4)12-20(36-5)24(22)28/h6-8,11-12,34H,1,9-10,13H2,2-5H3,(H,29,33)(H,30,31)/t26-/m0/s1.

What are the key properties of N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide?

N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide has a molecular weight of 531.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 155065796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).