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

C29H35ClN4O4 — CID 10230566

IUPACethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H35ClN4O4/c1-5-37-29(36)25-26(33-14-16-34(17-15-33)28(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)31-27(25)38-18-6-13-32(3)4/h7-12,19H,5-6,13-18H2,1-4H3
InChIKeyOLPFASAWVHXIKA-UHFFFAOYSA-N
MW539.08 g/mol
LogP4.67
Rot. Bonds9

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

ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate (PubChem CID 10230566) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate
PubChem CID10230566
Molecular FormulaC29H35ClN4O4
Molecular Weight539.08 g/mol
Exact Mass538.23
IUPAC Nameethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H35ClN4O4/c1-5-37-29(36)25-26(33-14-16-34(17-15-33)28(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)31-27(25)38-18-6-13-32(3)4/h7-12,19H,5-6,13-18H2,1-4H3
InChIKeyOLPFASAWVHXIKA-UHFFFAOYSA-N
XLogP4.67
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 54.67
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-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate (CID 10230566) is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-chlorobenzoyl)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)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate?
The InChIKey is OLPFASAWVHXIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-5-37-29(36)25-26(33-14-16-34(17-15-33)28(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)31-27(25)38-18-6-13-32(3)4/h7-12,19H,5-6,13-18H2,1-4H3.
What are the key properties of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate?
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate has a molecular weight of 539.08 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 10230566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).