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

C38H37ClN4O5 — CID 45270240

IUPAC[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)CCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc23)c1
InChIInChI=1S/C38H37ClN4O5/c39-27-12-13-33-32(21-27)34(14-15-40-33)41-28-18-25(19-29(22-28)42-36(45)23-43-16-6-1-7-17-43)24-48-37(46)11-5-2-8-26-20-35(44)30-9-3-4-10-31(30)38(26)47/h3-4,9-10,12-15,18-22H,1-2,5-8,11,16-17,23-24H2,(H,40,41)(H,42,45)
InChIKeyYOMUIPOARUWEBF-UHFFFAOYSA-N
MW665.19 g/mol
LogP7.67
Rot. Bonds12

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

[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate (PubChem CID 45270240) has the molecular formula C38H37ClN4O5 and a molecular weight of 665.19 g/mol. Its IUPAC name is [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate.

Molecular Properties

Compound Name[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate
PubChem CID45270240
Molecular FormulaC38H37ClN4O5
Molecular Weight665.19 g/mol
Exact Mass664.25
IUPAC Name[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)CCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc23)c1
InChIInChI=1S/C38H37ClN4O5/c39-27-12-13-33-32(21-27)34(14-15-40-33)41-28-18-25(19-29(22-28)42-36(45)23-43-16-6-1-7-17-43)24-48-37(46)11-5-2-8-26-20-35(44)30-9-3-4-10-31(30)38(26)47/h3-4,9-10,12-15,18-22H,1-2,5-8,11,16-17,23-24H2,(H,40,41)(H,42,45)
InChIKeyYOMUIPOARUWEBF-UHFFFAOYSA-N
XLogP7.67
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.19
LogP ≤ 57.67
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 5-(1,4-dioxonaphthalen-2-yl)pentanoate?
The IUPAC name of [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate (CID 45270240) is [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate.
What is the SMILES notation for [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate?
The canonical SMILES for [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate is O=C(CN1CCCCC1)Nc1cc(COC(=O)CCCCC2=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 5-(1,4-dioxonaphthalen-2-yl)pentanoate?
The InChIKey is YOMUIPOARUWEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN4O5/c39-27-12-13-33-32(21-27)34(14-15-40-33)41-28-18-25(19-29(22-28)42-36(45)23-43-16-6-1-7-17-43)24-48-37(46)11-5-2-8-26-20-35(44)30-9-3-4-10-31(30)38(26)47/h3-4,9-10,12-15,18-22H,1-2,5-8,11,16-17,23-24H2,(H,40,41)(H,42,45).
What are the key properties of [3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate?
[3-[(6-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 5-(1,4-dioxonaphthalen-2-yl)pentanoate has a molecular weight of 665.19 g/mol, XLogP of 7.67, 12 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 5-(1,4-dioxonaphthalen-2-yl)pentanoate is sourced from PubChem (CID 45270240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).