methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate

C40H39ClFN9O5 — CID 90443472

IUPACmethyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C40H39ClFN9O5/c1-40(2)21-30-27(24-9-11-25(12-10-24)37(53)43-19-20-49(3)4)7-6-8-28(30)36(38(54)46-33-17-13-26(22-44-33)39(55)56-5)51(40)34(52)18-14-29-32(50-23-45-47-48-50)16-15-31(41)35(29)42/h6-18,22-23,36H,19-21H2,1-5H3,(H,43,53)(H,44,46,54)/b18-14+
InChIKeyCEWYUCBBVGPHTD-NBVRZTHBSA-N
MW780.26 g/mol
LogP5.15
Rot. Bonds11

About methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate

methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate (PubChem CID 90443472) has the molecular formula C40H39ClFN9O5 and a molecular weight of 780.26 g/mol. Its IUPAC name is methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate
PubChem CID90443472
Molecular FormulaC40H39ClFN9O5
Molecular Weight780.26 g/mol
Exact Mass779.27
IUPAC Namemethyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C40H39ClFN9O5/c1-40(2)21-30-27(24-9-11-25(12-10-24)37(53)43-19-20-49(3)4)7-6-8-28(30)36(38(54)46-33-17-13-26(22-44-33)39(55)56-5)51(40)34(52)18-14-29-32(50-23-45-47-48-50)16-15-31(41)35(29)42/h6-18,22-23,36H,19-21H2,1-5H3,(H,43,53)(H,44,46,54)/b18-14+
InChIKeyCEWYUCBBVGPHTD-NBVRZTHBSA-N
XLogP5.15
TPSA164.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.26
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate (CID 90443472) is methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.
What is the InChIKey of methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate?
The InChIKey is CEWYUCBBVGPHTD-NBVRZTHBSA-N. The full InChI is InChI=1S/C40H39ClFN9O5/c1-40(2)21-30-27(24-9-11-25(12-10-24)37(53)43-19-20-49(3)4)7-6-8-28(30)36(38(54)46-33-17-13-26(22-44-33)39(55)56-5)51(40)34(52)18-14-29-32(50-23-45-47-48-50)16-15-31(41)35(29)42/h6-18,22-23,36H,19-21H2,1-5H3,(H,43,53)(H,44,46,54)/b18-14+.
What are the key properties of methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate?
methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate has a molecular weight of 780.26 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 90443472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).