3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate

C43H41N5O8 — CID 164728893

IUPAC3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OCCCn4ccnc4)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc1)CC2
InChIInChI=1S/C43H41N5O8/c1-53-38-23-29-15-19-47(26-31(29)24-39(38)54-2)18-14-28-8-11-32(12-9-28)45-41(50)33-13-10-30(43(52)55-21-5-17-48-20-16-44-27-48)22-35(33)46-42(51)40-25-36(49)34-6-3-4-7-37(34)56-40/h3-4,6-13,16,20,22-25,27H,5,14-15,17-19,21,26H2,1-2H3,(H,45,50)(H,46,51)
InChIKeyVKHQWJYXWTZRIP-UHFFFAOYSA-N
MW755.83 g/mol
LogP6.36
Rot. Bonds14

About 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate

3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate (PubChem CID 164728893) has the molecular formula C43H41N5O8 and a molecular weight of 755.83 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate
PubChem CID164728893
Molecular FormulaC43H41N5O8
Molecular Weight755.83 g/mol
Exact Mass755.30
IUPAC Name3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OCCCn4ccnc4)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc1)CC2
InChIInChI=1S/C43H41N5O8/c1-53-38-23-29-15-19-47(26-31(29)24-39(38)54-2)18-14-28-8-11-32(12-9-28)45-41(50)33-13-10-30(43(52)55-21-5-17-48-20-16-44-27-48)22-35(33)46-42(51)40-25-36(49)34-6-3-4-7-37(34)56-40/h3-4,6-13,16,20,22-25,27H,5,14-15,17-19,21,26H2,1-2H3,(H,45,50)(H,46,51)
InChIKeyVKHQWJYXWTZRIP-UHFFFAOYSA-N
XLogP6.36
TPSA154.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.83
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate?
The IUPAC name of 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate (CID 164728893) is 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate?
The canonical SMILES for 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OCCCn4ccnc4)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc1)CC2.
What is the InChIKey of 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate?
The InChIKey is VKHQWJYXWTZRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N5O8/c1-53-38-23-29-15-19-47(26-31(29)24-39(38)54-2)18-14-28-8-11-32(12-9-28)45-41(50)33-13-10-30(43(52)55-21-5-17-48-20-16-44-27-48)22-35(33)46-42(51)40-25-36(49)34-6-3-4-7-37(34)56-40/h3-4,6-13,16,20,22-25,27H,5,14-15,17-19,21,26H2,1-2H3,(H,45,50)(H,46,51).
What are the key properties of 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate?
3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate has a molecular weight of 755.83 g/mol, XLogP of 6.36, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 164728893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).