(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate

C29H21ClN4O4 — CID 137431575

IUPAC(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C29H21ClN4O4/c1-37-28(35)19-11-9-17(10-12-19)16-38-29(36)26-27(31)34-24(18-6-3-2-4-7-18)25(33-26)21-14-20-8-5-13-32-23(20)22(30)15-21/h2-15H,16H2,1H3,(H2,31,34)
InChIKeySEIBANVZWRFMPQ-UHFFFAOYSA-N
MW524.96 g/mol
LogP5.74
Rot. Bonds6

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

(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (PubChem CID 137431575) has the molecular formula C29H21ClN4O4 and a molecular weight of 524.96 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
PubChem CID137431575
Molecular FormulaC29H21ClN4O4
Molecular Weight524.96 g/mol
Exact Mass524.13
IUPAC Name(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C29H21ClN4O4/c1-37-28(35)19-11-9-17(10-12-19)16-38-29(36)26-27(31)34-24(18-6-3-2-4-7-18)25(33-26)21-14-20-8-5-13-32-23(20)22(30)15-21/h2-15H,16H2,1H3,(H2,31,34)
InChIKeySEIBANVZWRFMPQ-UHFFFAOYSA-N
XLogP5.74
TPSA117.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-[[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
CID 137431698
pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
CID 137430557
cyclobutyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
CID 137431024
3-amino-6-(8-chloroquinolin-6-yl)-N-cyclohexyl-5-phenylpyrazine-2-carboxamide
CID 137430775
(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
CID 137430553
[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-cyclohexylmethanone
CID 137430795
(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
CID 137431578
3-amino-6-(8-chloroquinolin-6-yl)-N-(4-fluorophenyl)-5-phenylpyrazine-2-carboxamide
CID 137430443
5-(8-chloroquinolin-6-yl)-3,6-diphenylpyrazin-2-amine
CID 137431685
3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid
CID 154657874
N-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2,2-dimethylpropanamide
CID 137430477
ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate
CID 137431029

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (CID 137431575) is (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is COC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The InChIKey is SEIBANVZWRFMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4O4/c1-37-28(35)19-11-9-17(10-12-19)16-38-29(36)26-27(31)34-24(18-6-3-2-4-7-18)25(33-26)21-14-20-8-5-13-32-23(20)22(30)15-21/h2-15H,16H2,1H3,(H2,31,34).
What are the key properties of (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
(4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate has a molecular weight of 524.96 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is sourced from PubChem (CID 137431575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).