ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane

C27H35ClN4O5 — CID 158149910

About ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane

ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane (PubChem CID 158149910) has the molecular formula C27H35ClN4O5 and a molecular weight of 531.05 g/mol. Its IUPAC name is ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane
• PubChem CID: 158149910
• Molecular Formula: C27H35ClN4O5
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.23
• IUPAC Name: ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane
• SMILES: C.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(Cl)ccc2n(CCCN(C)C)c1=O
• InChI: InChI=1S/C26H31ClN4O5.CH4/c1-4-35-26(34)22-23(29-12-14-30(15-13-29)24(32)21-7-5-16-36-21)19-17-18(27)8-9-20(19)31(25(22)33)11-6-10-28(2)3;/h5,7-9,16-17H,4,6,10-15H2,1-3H3;1H4
• InChIKey: FUZBEQMAOZQUJB-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 88.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane?

The IUPAC name of ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane (CID 158149910) is ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane.

What is the SMILES notation for ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane?

The canonical SMILES for ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane is C.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(Cl)ccc2n(CCCN(C)C)c1=O.

What is the InChIKey of ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane?

The InChIKey is FUZBEQMAOZQUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O5.CH4/c1-4-35-26(34)22-23(29-12-14-30(15-13-29)24(32)21-7-5-16-36-21)19-17-18(27)8-9-20(19)31(25(22)33)11-6-10-28(2)3;/h5,7-9,16-17H,4,6,10-15H2,1-3H3;1H4.

What are the key properties of ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane?

ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane has a molecular weight of 531.05 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane is sourced from PubChem (CID 158149910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).