4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide

C27H33FN6O3 — CID 10744240

IUPAC4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide
SMILESCOc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C(N)=O)cccc23)CC1
InChIInChI=1S/C27H33FN6O3/c1-32(2)27(36)21-17-31-24-19(6-4-7-20(24)26(29)35)25(21)30-10-5-11-33-12-14-34(15-13-33)22-9-8-18(28)16-23(22)37-3/h4,6-9,16-17H,5,10-15H2,1-3H3,(H2,29,35)(H,30,31)
InChIKeyKUHDDXGXESLIIG-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.81
Rot. Bonds9

About 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide

4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide (PubChem CID 10744240) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide.

Molecular Properties

Compound Name4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide
PubChem CID10744240
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide
SMILESCOc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C(N)=O)cccc23)CC1
InChIInChI=1S/C27H33FN6O3/c1-32(2)27(36)21-17-31-24-19(6-4-7-20(24)26(29)35)25(21)30-10-5-11-33-12-14-34(15-13-33)22-9-8-18(28)16-23(22)37-3/h4,6-9,16-17H,5,10-15H2,1-3H3,(H2,29,35)(H,30,31)
InChIKeyKUHDDXGXESLIIG-UHFFFAOYSA-N
XLogP2.81
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.81
H-Bond Donors ≤ 52
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 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide?
The IUPAC name of 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide (CID 10744240) is 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide.
What is the SMILES notation for 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide?
The canonical SMILES for 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide is COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C(N)=O)cccc23)CC1.
What is the InChIKey of 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide?
The InChIKey is KUHDDXGXESLIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-32(2)27(36)21-17-31-24-19(6-4-7-20(24)26(29)35)25(21)30-10-5-11-33-12-14-34(15-13-33)22-9-8-18(28)16-23(22)37-3/h4,6-9,16-17H,5,10-15H2,1-3H3,(H2,29,35)(H,30,31).
What are the key properties of 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide?
4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide has a molecular weight of 508.60 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide is sourced from PubChem (CID 10744240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).