ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate

C28H32Cl2N4O4 — CID 10281122

IUPACethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H32Cl2N4O4/c1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-8-20(29)9-7-19)22-18-21(30)10-11-23(22)31-26(24)38-17-5-12-32(2)3/h6-11,18H,4-5,12-17H2,1-3H3
InChIKeySMNRNTOPIRUQEF-UHFFFAOYSA-N
MW559.49 g/mol
LogP5.01
Rot. Bonds9

About ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate

ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate (PubChem CID 10281122) has the molecular formula C28H32Cl2N4O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate
PubChem CID10281122
Molecular FormulaC28H32Cl2N4O4
Molecular Weight559.49 g/mol
Exact Mass558.18
IUPAC Nameethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H32Cl2N4O4/c1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-8-20(29)9-7-19)22-18-21(30)10-11-23(22)31-26(24)38-17-5-12-32(2)3/h6-11,18H,4-5,12-17H2,1-3H3
InChIKeySMNRNTOPIRUQEF-UHFFFAOYSA-N
XLogP5.01
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate (CID 10281122) is ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate?
The InChIKey is SMNRNTOPIRUQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O4/c1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-8-20(29)9-7-19)22-18-21(30)10-11-23(22)31-26(24)38-17-5-12-32(2)3/h6-11,18H,4-5,12-17H2,1-3H3.
What are the key properties of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate?
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate has a molecular weight of 559.49 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate is sourced from PubChem (CID 10281122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).