N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C29H33Cl2N5O3 — CID 155065795

About N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 155065795) has the molecular formula C29H33Cl2N5O3 and a molecular weight of 570.52 g/mol. Its IUPAC name is N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 155065795
• Molecular Formula: C29H33Cl2N5O3
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.20
• IUPAC Name: N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(N2CCN(C)CC2)cc1-c1n[nH]c2c1CC[C@H](c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C29H33Cl2N5O3/c1-5-25(37)32-21-9-7-18(36-12-10-35(2)11-13-36)15-20(21)29-19-8-6-17(14-22(19)33-34-29)26-27(30)23(38-3)16-24(39-4)28(26)31/h5,7,9,15-17H,1,6,8,10-14H2,2-4H3,(H,32,37)(H,33,34)/t17-/m0/s1
• InChIKey: WLDWIBHOICKOMS-KRWDZBQOSA-N
• XLogP: 5.55
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 155065795) is N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N2CCN(C)CC2)cc1-c1n[nH]c2c1CC[C@H](c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is WLDWIBHOICKOMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H33Cl2N5O3/c1-5-25(37)32-21-9-7-18(36-12-10-35(2)11-13-36)15-20(21)29-19-8-6-17(14-22(19)33-34-29)26-27(30)23(38-3)16-24(39-4)28(26)31/h5,7,9,15-17H,1,6,8,10-14H2,2-4H3,(H,32,37)(H,33,34)/t17-/m0/s1.

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

N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 570.52 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 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)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 155065795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).