ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate

C35H33N5O6 — CID 2791895

IUPACethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1NCCc1nc2ccccc2n1-c1c(C(=O)OCC)cnc2ccc(OC)cc12
InChIInChI=1S/C35H33N5O6/c1-5-45-34(41)25-19-37-27-13-11-21(43-3)17-23(27)32(25)36-16-15-31-39-29-9-7-8-10-30(29)40(31)33-24-18-22(44-4)12-14-28(24)38-20-26(33)35(42)46-6-2/h7-14,17-20H,5-6,15-16H2,1-4H3,(H,36,37)
InChIKeyURHXNNQRPICAFP-UHFFFAOYSA-N
MW619.68 g/mol
LogP6.15
Rot. Bonds11

About ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate

ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate (PubChem CID 2791895) has the molecular formula C35H33N5O6 and a molecular weight of 619.68 g/mol. Its IUPAC name is ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate
PubChem CID2791895
Molecular FormulaC35H33N5O6
Molecular Weight619.68 g/mol
Exact Mass619.24
IUPAC Nameethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1NCCc1nc2ccccc2n1-c1c(C(=O)OCC)cnc2ccc(OC)cc12
InChIInChI=1S/C35H33N5O6/c1-5-45-34(41)25-19-37-27-13-11-21(43-3)17-23(27)32(25)36-16-15-31-39-29-9-7-8-10-30(29)40(31)33-24-18-22(44-4)12-14-28(24)38-20-26(33)35(42)46-6-2/h7-14,17-20H,5-6,15-16H2,1-4H3,(H,36,37)
InChIKeyURHXNNQRPICAFP-UHFFFAOYSA-N
XLogP6.15
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate (CID 2791895) is ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(OC)cc2c1NCCc1nc2ccccc2n1-c1c(C(=O)OCC)cnc2ccc(OC)cc12.
What is the InChIKey of ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate?
The InChIKey is URHXNNQRPICAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O6/c1-5-45-34(41)25-19-37-27-13-11-21(43-3)17-23(27)32(25)36-16-15-31-39-29-9-7-8-10-30(29)40(31)33-24-18-22(44-4)12-14-28(24)38-20-26(33)35(42)46-6-2/h7-14,17-20H,5-6,15-16H2,1-4H3,(H,36,37).
What are the key properties of ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate?
ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate has a molecular weight of 619.68 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)benzimidazol-2-yl]ethylamino]-6-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 2791895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).