4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid

C19H17Cl2N5O4 — CID 172749227

IUPAC4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
SMILESCOC(=O)C1CN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)CCN1C(=O)O
InChIInChI=1S/C19H17Cl2N5O4/c1-30-18(27)14-9-24(6-7-26(14)19(28)29)15-8-13(25-5-4-22-10-25)11-2-3-12(20)16(21)17(11)23-15/h2-5,8,10,14H,6-7,9H2,1H3,(H,28,29)
InChIKeyKDLIQRMHKHXMJS-UHFFFAOYSA-N
MW450.28 g/mol
LogP3.07
Rot. Bonds3

About 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid

4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid (PubChem CID 172749227) has the molecular formula C19H17Cl2N5O4 and a molecular weight of 450.28 g/mol. Its IUPAC name is 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
PubChem CID172749227
Molecular FormulaC19H17Cl2N5O4
Molecular Weight450.28 g/mol
Exact Mass449.07
IUPAC Name4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
SMILESCOC(=O)C1CN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)CCN1C(=O)O
InChIInChI=1S/C19H17Cl2N5O4/c1-30-18(27)14-9-24(6-7-26(14)19(28)29)15-8-13(25-5-4-22-10-25)11-2-3-12(20)16(21)17(11)23-15/h2-5,8,10,14H,6-7,9H2,1H3,(H,28,29)
InChIKeyKDLIQRMHKHXMJS-UHFFFAOYSA-N
XLogP3.07
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid (CID 172749227) is 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid is COC(=O)C1CN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)CCN1C(=O)O.
What is the InChIKey of 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid?
The InChIKey is KDLIQRMHKHXMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O4/c1-30-18(27)14-9-24(6-7-26(14)19(28)29)15-8-13(25-5-4-22-10-25)11-2-3-12(20)16(21)17(11)23-15/h2-5,8,10,14H,6-7,9H2,1H3,(H,28,29).
What are the key properties of 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid?
4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid has a molecular weight of 450.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 172749227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).