3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide

C40H54N8O2 — CID 70691518

IUPAC3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C40H54N8O2/c1-29-35(31-15-9-11-17-33(31)43-37(29)47-25-21-45(3)22-26-47)39(49)41-19-13-7-5-6-8-14-20-42-40(50)36-30(2)38(48-27-23-46(4)24-28-48)44-34-18-12-10-16-32(34)36/h9-12,15-18H,5-8,13-14,19-28H2,1-4H3,(H,41,49)(H,42,50)
InChIKeyFMIJNFTZRSVGEY-UHFFFAOYSA-N
MW678.93 g/mol
LogP5.40
Rot. Bonds13

About 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide

3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (PubChem CID 70691518) has the molecular formula C40H54N8O2 and a molecular weight of 678.93 g/mol. Its IUPAC name is 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
PubChem CID70691518
Molecular FormulaC40H54N8O2
Molecular Weight678.93 g/mol
Exact Mass678.44
IUPAC Name3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C40H54N8O2/c1-29-35(31-15-9-11-17-33(31)43-37(29)47-25-21-45(3)22-26-47)39(49)41-19-13-7-5-6-8-14-20-42-40(50)36-30(2)38(48-27-23-46(4)24-28-48)44-34-18-12-10-16-32(34)36/h9-12,15-18H,5-8,13-14,19-28H2,1-4H3,(H,41,49)(H,42,50)
InChIKeyFMIJNFTZRSVGEY-UHFFFAOYSA-N
XLogP5.40
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.93
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The IUPAC name of 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (CID 70691518) is 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The canonical SMILES for 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12.
What is the InChIKey of 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The InChIKey is FMIJNFTZRSVGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N8O2/c1-29-35(31-15-9-11-17-33(31)43-37(29)47-25-21-45(3)22-26-47)39(49)41-19-13-7-5-6-8-14-20-42-40(50)36-30(2)38(48-27-23-46(4)24-28-48)44-34-18-12-10-16-32(34)36/h9-12,15-18H,5-8,13-14,19-28H2,1-4H3,(H,41,49)(H,42,50).
What are the key properties of 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide has a molecular weight of 678.93 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is sourced from PubChem (CID 70691518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).