methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate

C23H22N4O4 — CID 140729029

IUPACmethyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate
SMILESCCn1cnc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(=O)OC)cc21
InChIInChI=1S/C23H22N4O4/c1-4-27-14-24-20-18(27)13-17(21(28)31-3)25-19(20)16-7-5-6-15(12-16)8-9-23(30)10-11-26(2)22(23)29/h5-7,12-14,30H,4,10-11H2,1-3H3/t23-/m0/s1
InChIKeyGQZBCANDILUYCF-QHCPKHFHSA-N
MW418.45 g/mol
LogP1.85
Rot. Bonds3

About methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate

methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 140729029) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID140729029
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namemethyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate
SMILESCCn1cnc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(=O)OC)cc21
InChIInChI=1S/C23H22N4O4/c1-4-27-14-24-20-18(27)13-17(21(28)31-3)25-19(20)16-7-5-6-15(12-16)8-9-23(30)10-11-26(2)22(23)29/h5-7,12-14,30H,4,10-11H2,1-3H3/t23-/m0/s1
InChIKeyGQZBCANDILUYCF-QHCPKHFHSA-N
XLogP1.85
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate (CID 140729029) is methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate is CCn1cnc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(=O)OC)cc21.
What is the InChIKey of methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is GQZBCANDILUYCF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-4-27-14-24-20-18(27)13-17(21(28)31-3)25-19(20)16-7-5-6-15(12-16)8-9-23(30)10-11-26(2)22(23)29/h5-7,12-14,30H,4,10-11H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?
methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 140729029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).