methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate

C33H25Cl2N3O4 — CID 59038363

About methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate

methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate (PubChem CID 59038363) has the molecular formula C33H25Cl2N3O4 and a molecular weight of 598.49 g/mol. Its IUPAC name is methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
• PubChem CID: 59038363
• Molecular Formula: C33H25Cl2N3O4
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.12
• IUPAC Name: methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
• SMILES: COC(=O)/C(=C/c1cnc2ccccc2c1)NC(=O)c1c(Cl)cc(C(=O)N[C@H](C)c2cccc3ccccc23)cc1Cl
• InChI: InChI=1S/C33H25Cl2N3O4/c1-19(24-12-7-10-21-8-3-5-11-25(21)24)37-31(39)23-16-26(34)30(27(35)17-23)32(40)38-29(33(41)42-2)15-20-14-22-9-4-6-13-28(22)36-18-20/h3-19H,1-2H3,(H,37,39)(H,38,40)/b29-15-/t19-/m1/s1
• InChIKey: XIHYHWYGVQIIAM-NFBCLFKXSA-N
• XLogP: 7.13
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	7.13
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 methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate?

The IUPAC name of methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate (CID 59038363) is methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate.

What is the SMILES notation for methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate?

The canonical SMILES for methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate is COC(=O)/C(=C/c1cnc2ccccc2c1)NC(=O)c1c(Cl)cc(C(=O)N[C@H](C)c2cccc3ccccc23)cc1Cl.

What is the InChIKey of methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate?

The InChIKey is XIHYHWYGVQIIAM-NFBCLFKXSA-N. The full InChI is InChI=1S/C33H25Cl2N3O4/c1-19(24-12-7-10-21-8-3-5-11-25(21)24)37-31(39)23-16-26(34)30(27(35)17-23)32(40)38-29(33(41)42-2)15-20-14-22-9-4-6-13-28(22)36-18-20/h3-19H,1-2H3,(H,37,39)(H,38,40)/b29-15-/t19-/m1/s1.

What are the key properties of methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate?

methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate has a molecular weight of 598.49 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate is sourced from PubChem (CID 59038363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).