ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate

C33H39F6N7O2 — CID 144627349

About ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate

ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate (PubChem CID 144627349) has the molecular formula C33H39F6N7O2 and a molecular weight of 679.71 g/mol. Its IUPAC name is ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate
• PubChem CID: 144627349
• Molecular Formula: C33H39F6N7O2
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.31
• IUPAC Name: ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate
• SMILES: CCOC(=O)CN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2cccc(C)c2nc1N(CC1CC1)CC1CC1
• InChI: InChI=1S/C33H39F6N7O2/c1-3-48-28(47)19-46(41)43-31(40)45(17-23-11-26(32(34,35)36)14-27(12-23)33(37,38)39)18-25-13-24-6-4-5-20(2)29(24)42-30(25)44(15-21-7-8-21)16-22-9-10-22/h4-6,11-14,21-22H,3,7-10,15-19,41H2,1-2H3,(H2,40,43)
• InChIKey: NJIMGMSGXNIKNO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 113.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate?

The IUPAC name of ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate (CID 144627349) is ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate.

What is the SMILES notation for ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate?

The canonical SMILES for ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate is CCOC(=O)CN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2cccc(C)c2nc1N(CC1CC1)CC1CC1.

What is the InChIKey of ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate?

The InChIKey is NJIMGMSGXNIKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6N7O2/c1-3-48-28(47)19-46(41)43-31(40)45(17-23-11-26(32(34,35)36)14-27(12-23)33(37,38)39)18-25-13-24-6-4-5-20(2)29(24)42-30(25)44(15-21-7-8-21)16-22-9-10-22/h4-6,11-14,21-22H,3,7-10,15-19,41H2,1-2H3,(H2,40,43).

What are the key properties of ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate?

ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate has a molecular weight of 679.71 g/mol, XLogP of 6.18, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate is sourced from PubChem (CID 144627349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).