[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate

C40H41ClN4O5 — CID 10327323

IUPAC[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
SMILESCC1=C(CCCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H41ClN4O5/c1-26-31(40(49)33-12-7-6-11-32(33)39(26)48)10-4-2-5-13-38(47)50-25-27-20-29(43-35-16-17-42-36-22-28(41)14-15-34(35)36)23-30(21-27)44-37(46)24-45-18-8-3-9-19-45/h6-7,11-12,14-17,20-23H,2-5,8-10,13,18-19,24-25H2,1H3,(H,42,43)(H,44,46)
InChIKeyJUPUAJFKGWMQKY-UHFFFAOYSA-N
MW693.24 g/mol
LogP8.45
Rot. Bonds13

About [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate

[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate (PubChem CID 10327323) has the molecular formula C40H41ClN4O5 and a molecular weight of 693.24 g/mol. Its IUPAC name is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate.

Molecular Properties

Compound Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
PubChem CID10327323
Molecular FormulaC40H41ClN4O5
Molecular Weight693.24 g/mol
Exact Mass692.28
IUPAC Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
SMILESCC1=C(CCCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H41ClN4O5/c1-26-31(40(49)33-12-7-6-11-32(33)39(26)48)10-4-2-5-13-38(47)50-25-27-20-29(43-35-16-17-42-36-22-28(41)14-15-34(35)36)23-30(21-27)44-37(46)24-45-18-8-3-9-19-45/h6-7,11-12,14-17,20-23H,2-5,8-10,13,18-19,24-25H2,1H3,(H,42,43)(H,44,46)
InChIKeyJUPUAJFKGWMQKY-UHFFFAOYSA-N
XLogP8.45
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.24
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
The IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate (CID 10327323) is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate.
What is the SMILES notation for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
The canonical SMILES for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate is CC1=C(CCCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
The InChIKey is JUPUAJFKGWMQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClN4O5/c1-26-31(40(49)33-12-7-6-11-32(33)39(26)48)10-4-2-5-13-38(47)50-25-27-20-29(43-35-16-17-42-36-22-28(41)14-15-34(35)36)23-30(21-27)44-37(46)24-45-18-8-3-9-19-45/h6-7,11-12,14-17,20-23H,2-5,8-10,13,18-19,24-25H2,1H3,(H,42,43)(H,44,46).
What are the key properties of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate has a molecular weight of 693.24 g/mol, XLogP of 8.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate is sourced from PubChem (CID 10327323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).