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

C30H36Cl2N4O3 — CID 154987636

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

N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide (PubChem CID 154987636) has the molecular formula C30H36Cl2N4O3 and a molecular weight of 571.55 g/mol. Its IUPAC name is N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide
• PubChem CID: 154987636
• Molecular Formula: C30H36Cl2N4O3
• Molecular Weight: 571.55 g/mol
• Exact Mass: 570.22
• IUPAC Name: N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(N(CCC)CCC)cc1-c1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C30H36Cl2N4O3/c1-6-13-36(14-7-2)19-10-12-22(33-26(37)8-3)21(16-19)30-20-11-9-18(15-23(20)34-35-30)27-28(31)24(38-4)17-25(39-5)29(27)32/h8,10,12,16-18H,3,6-7,9,11,13-15H2,1-2,4-5H3,(H,33,37)(H,34,35)
• InChIKey: UIWRQGJLAFCGRM-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide (CID 154987636) is N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N(CCC)CCC)cc1-c1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

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

The InChIKey is UIWRQGJLAFCGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N4O3/c1-6-13-36(14-7-2)19-10-12-22(33-26(37)8-3)21(16-19)30-20-11-9-18(15-23(20)34-35-30)27-28(31)24(38-4)17-25(39-5)29(27)32/h8,10,12,16-18H,3,6-7,9,11,13-15H2,1-2,4-5H3,(H,33,37)(H,34,35).

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

N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide has a molecular weight of 571.55 g/mol, XLogP of 7.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 154987636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).