methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate

C22H22N4O4 — CID 130269996

IUPACmethyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
SMILESCOC(=O)c1cn2ccnc2c(-c2cccc(C#C[C@@](O)(C=O)CCN(C)C)c2)n1
InChIInChI=1S/C22H22N4O4/c1-25(2)11-9-22(29,15-27)8-7-16-5-4-6-17(13-16)19-20-23-10-12-26(20)14-18(24-19)21(28)30-3/h4-6,10,12-15,29H,9,11H2,1-3H3/t22-/m0/s1
InChIKeyDAIIXMXVPGVAMF-QFIPXVFZSA-N
MW406.44 g/mol
LogP1.42
Rot. Bonds6

About methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate

methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate (PubChem CID 130269996) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
PubChem CID130269996
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namemethyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
SMILESCOC(=O)c1cn2ccnc2c(-c2cccc(C#C[C@@](O)(C=O)CCN(C)C)c2)n1
InChIInChI=1S/C22H22N4O4/c1-25(2)11-9-22(29,15-27)8-7-16-5-4-6-17(13-16)19-20-23-10-12-26(20)14-18(24-19)21(28)30-3/h4-6,10,12-15,29H,9,11H2,1-3H3/t22-/m0/s1
InChIKeyDAIIXMXVPGVAMF-QFIPXVFZSA-N
XLogP1.42
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate (CID 130269996) is methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate is COC(=O)c1cn2ccnc2c(-c2cccc(C#C[C@@](O)(C=O)CCN(C)C)c2)n1.
What is the InChIKey of methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is DAIIXMXVPGVAMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-25(2)11-9-22(29,15-27)8-7-16-5-4-6-17(13-16)19-20-23-10-12-26(20)14-18(24-19)21(28)30-3/h4-6,10,12-15,29H,9,11H2,1-3H3/t22-/m0/s1.
What are the key properties of methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate?
methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 130269996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).