(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

C27H21ClN6O4 — CID 137430552

IUPAC(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cc1
InChIInChI=1S/C27H21ClN6O4/c1-34-11-9-20(33-34)23-22(18-12-17-4-3-10-30-21(17)19(28)13-18)31-24(25(29)32-23)27(36)38-14-15-5-7-16(8-6-15)26(35)37-2/h3-13H,14H2,1-2H3,(H2,29,32)
InChIKeySCDJEFMZGKJJTO-UHFFFAOYSA-N
MW528.96 g/mol
LogP4.47
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 137430552) has the molecular formula C27H21ClN6O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
PubChem CID137430552
Molecular FormulaC27H21ClN6O4
Molecular Weight528.96 g/mol
Exact Mass528.13
IUPAC Name(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cc1
InChIInChI=1S/C27H21ClN6O4/c1-34-11-9-20(33-34)23-22(18-12-17-4-3-10-30-21(17)19(28)13-18)31-24(25(29)32-23)27(36)38-14-15-5-7-16(8-6-15)26(35)37-2/h3-13H,14H2,1-2H3,(H2,29,32)
InChIKeySCDJEFMZGKJJTO-UHFFFAOYSA-N
XLogP4.47
TPSA135.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.96
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 137430552) is (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is COC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The InChIKey is SCDJEFMZGKJJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O4/c1-34-11-9-20(33-34)23-22(18-12-17-4-3-10-30-21(17)19(28)13-18)31-24(25(29)32-23)27(36)38-14-15-5-7-16(8-6-15)26(35)37-2/h3-13H,14H2,1-2H3,(H2,29,32).
What are the key properties of (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 528.96 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 137430552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).