[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate

C31H38ClN5O3 — CID 11006259

IUPAC[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)CCN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C31H38ClN5O3/c32-24-7-8-27-28(9-11-33-29(27)19-24)34-25-17-23(22-40-31(39)10-16-36-12-3-1-4-13-36)18-26(20-25)35-30(38)21-37-14-5-2-6-15-37/h7-9,11,17-20H,1-6,10,12-16,21-22H2,(H,33,34)(H,35,38)
InChIKeyOLDPWFNVRMMJAT-UHFFFAOYSA-N
MW564.13 g/mol
LogP5.98
Rot. Bonds10

About [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate

[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate (PubChem CID 11006259) has the molecular formula C31H38ClN5O3 and a molecular weight of 564.13 g/mol. Its IUPAC name is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate
PubChem CID11006259
Molecular FormulaC31H38ClN5O3
Molecular Weight564.13 g/mol
Exact Mass563.27
IUPAC Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)CCN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C31H38ClN5O3/c32-24-7-8-27-28(9-11-33-29(27)19-24)34-25-17-23(22-40-31(39)10-16-36-12-3-1-4-13-36)18-26(20-25)35-30(38)21-37-14-5-2-6-15-37/h7-9,11,17-20H,1-6,10,12-16,21-22H2,(H,33,34)(H,35,38)
InChIKeyOLDPWFNVRMMJAT-UHFFFAOYSA-N
XLogP5.98
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.13
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate with MolForge

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Related Compounds

2-[4-(6-Chloro-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-N-quinolin-6-yl-acetamide
CID 10253263
[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
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]-2-piperidin-1-ylacetamide
CID 10051410
1-[4,7-Bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one
CID 10627771
[3-[(7-Chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate
CID 10864799
N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide
CID 10875177
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-morpholin-4-ylacetamide
CID 10884433
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide
CID 10885536
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide
CID 10885865
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 10895455
N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2-piperidin-1-ylacetamide
CID 10896462
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-piperidin-1-ylacetamide
CID 10906000

Frequently Asked Questions

What is the IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate?
The IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate (CID 11006259) is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate.
What is the SMILES notation for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate?
The canonical SMILES for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate is O=C(CN1CCCCC1)Nc1cc(COC(=O)CCN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate?
The InChIKey is OLDPWFNVRMMJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O3/c32-24-7-8-27-28(9-11-33-29(27)19-24)34-25-17-23(22-40-31(39)10-16-36-12-3-1-4-13-36)18-26(20-25)35-30(38)21-37-14-5-2-6-15-37/h7-9,11,17-20H,1-6,10,12-16,21-22H2,(H,33,34)(H,35,38).
What are the key properties of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate?
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate has a molecular weight of 564.13 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 11006259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).