methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate

C35H39N7O4 — CID 20617763

About methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate

methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate (PubChem CID 20617763) has the molecular formula C35H39N7O4 and a molecular weight of 621.74 g/mol. Its IUPAC name is methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate
• PubChem CID: 20617763
• Molecular Formula: C35H39N7O4
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.31
• IUPAC Name: methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate
• SMILES: CCNCc1ccc(-c2ccc(CNC(CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)OC)cc2)cc1
• InChI: InChI=1S/C35H39N7O4/c1-4-36-18-23-5-10-26(11-6-23)27-12-7-24(8-13-27)19-39-30(34(45)46-3)21-40-33(44)29-22-42(2)31-17-25(9-14-28(31)32(29)43)20-41-35-37-15-16-38-35/h5-17,22,30,36,39H,4,18-21H2,1-3H3,(H,40,44)(H2,37,38,41)
• InChIKey: XEJCVHNNXXOBHV-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 142.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate?

The IUPAC name of methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate (CID 20617763) is methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate is CCNCc1ccc(-c2ccc(CNC(CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)OC)cc2)cc1.

What is the InChIKey of methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate?

The InChIKey is XEJCVHNNXXOBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O4/c1-4-36-18-23-5-10-26(11-6-23)27-12-7-24(8-13-27)19-39-30(34(45)46-3)21-40-33(44)29-22-42(2)31-17-25(9-14-28(31)32(29)43)20-41-35-37-15-16-38-35/h5-17,22,30,36,39H,4,18-21H2,1-3H3,(H,40,44)(H2,37,38,41).

What are the key properties of methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate?

methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate has a molecular weight of 621.74 g/mol, XLogP of 3.71, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 20617763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).