ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate

C29H34Cl2N4O4 — CID 10210147

IUPACethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H34Cl2N4O4/c1-5-38-29(37)25-26(21-17-19(2)7-10-24(21)32-27(25)39-16-6-11-33(3)4)34-12-14-35(15-13-34)28(36)20-8-9-22(30)23(31)18-20/h7-10,17-18H,5-6,11-16H2,1-4H3
InChIKeyZYOPHZFSNLUFJM-UHFFFAOYSA-N
MW573.52 g/mol
LogP5.32
Rot. Bonds9

About ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate

ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate (PubChem CID 10210147) has the molecular formula C29H34Cl2N4O4 and a molecular weight of 573.52 g/mol. Its IUPAC name is ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate
PubChem CID10210147
Molecular FormulaC29H34Cl2N4O4
Molecular Weight573.52 g/mol
Exact Mass572.20
IUPAC Nameethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H34Cl2N4O4/c1-5-38-29(37)25-26(21-17-19(2)7-10-24(21)32-27(25)39-16-6-11-33(3)4)34-12-14-35(15-13-34)28(36)20-8-9-22(30)23(31)18-20/h7-10,17-18H,5-6,11-16H2,1-4H3
InChIKeyZYOPHZFSNLUFJM-UHFFFAOYSA-N
XLogP5.32
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 55.32
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 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate (CID 10210147) is ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate?
The InChIKey is ZYOPHZFSNLUFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O4/c1-5-38-29(37)25-26(21-17-19(2)7-10-24(21)32-27(25)39-16-6-11-33(3)4)34-12-14-35(15-13-34)28(36)20-8-9-22(30)23(31)18-20/h7-10,17-18H,5-6,11-16H2,1-4H3.
What are the key properties of ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate?
ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate has a molecular weight of 573.52 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 10210147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).