9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C35H28Cl2N4O3 — CID 166353979

About 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166353979) has the molecular formula C35H28Cl2N4O3 and a molecular weight of 623.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 166353979
• Molecular Formula: C35H28Cl2N4O3
• Molecular Weight: 623.54 g/mol
• Exact Mass: 622.15
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1cc(NC(=O)C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)Cc3ccccc32)nn1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C35H28Cl2N4O3/c1-21-16-33(39-41(21)23-14-15-31(36)32(37)17-23)38-34(42)29-19-40(18-22-8-2-3-9-24(22)29)35(43)44-20-30-27-12-6-4-10-25(27)26-11-5-7-13-28(26)30/h2-17,29-30H,18-20H2,1H3,(H,38,39,42)
• InChIKey: HVDDUTIFOGJMKV-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166353979) is 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cc(NC(=O)C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)Cc3ccccc32)nn1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is HVDDUTIFOGJMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Cl2N4O3/c1-21-16-33(39-41(21)23-14-15-31(36)32(37)17-23)38-34(42)29-19-40(18-22-8-2-3-9-24(22)29)35(43)44-20-30-27-12-6-4-10-25(27)26-11-5-7-13-28(26)30/h2-17,29-30H,18-20H2,1H3,(H,38,39,42).

What are the key properties of 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 623.54 g/mol, XLogP of 7.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166353979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).