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

C39H39ClN4O5 — CID 45267682

IUPAC[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)CCCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc23)c1
InChIInChI=1S/C39H39ClN4O5/c40-28-13-14-34-33(22-28)35(15-16-41-34)42-29-19-26(20-30(23-29)43-37(46)24-44-17-7-2-8-18-44)25-49-38(47)12-4-1-3-9-27-21-36(45)31-10-5-6-11-32(31)39(27)48/h5-6,10-11,13-16,19-23H,1-4,7-9,12,17-18,24-25H2,(H,41,42)(H,43,46)
InChIKeySUCBBBZXDRGKHH-UHFFFAOYSA-N
MW679.22 g/mol
LogP8.06
Rot. Bonds13

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

[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate (PubChem CID 45267682) has the molecular formula C39H39ClN4O5 and a molecular weight of 679.22 g/mol. Its IUPAC name is [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate.

Molecular Properties

Compound Name[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate
PubChem CID45267682
Molecular FormulaC39H39ClN4O5
Molecular Weight679.22 g/mol
Exact Mass678.26
IUPAC Name[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)CCCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc23)c1
InChIInChI=1S/C39H39ClN4O5/c40-28-13-14-34-33(22-28)35(15-16-41-34)42-29-19-26(20-30(23-29)43-37(46)24-44-17-7-2-8-18-44)25-49-38(47)12-4-1-3-9-27-21-36(45)31-10-5-6-11-32(31)39(27)48/h5-6,10-11,13-16,19-23H,1-4,7-9,12,17-18,24-25H2,(H,41,42)(H,43,46)
InChIKeySUCBBBZXDRGKHH-UHFFFAOYSA-N
XLogP8.06
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 58.06
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-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate?
The IUPAC name of [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate (CID 45267682) is [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate.
What is the SMILES notation for [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate?
The canonical SMILES for [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate is O=C(CN1CCCCC1)Nc1cc(COC(=O)CCCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc23)c1.
What is the InChIKey of [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate?
The InChIKey is SUCBBBZXDRGKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN4O5/c40-28-13-14-34-33(22-28)35(15-16-41-34)42-29-19-26(20-30(23-29)43-37(46)24-44-17-7-2-8-18-44)25-49-38(47)12-4-1-3-9-27-21-36(45)31-10-5-6-11-32(31)39(27)48/h5-6,10-11,13-16,19-23H,1-4,7-9,12,17-18,24-25H2,(H,41,42)(H,43,46).
What are the key properties of [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate?
[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate has a molecular weight of 679.22 g/mol, XLogP of 8.06, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(1,4-dioxonaphthalen-2-yl)hexanoate is sourced from PubChem (CID 45267682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).