N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide

C29H37ClN6O2 — CID 10875177

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1cc(CNCCN2CCOCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C29H37ClN6O2/c30-23-4-5-26-27(6-7-32-28(26)18-23)33-24-16-22(20-31-8-11-35-12-14-38-15-13-35)17-25(19-24)34-29(37)21-36-9-2-1-3-10-36/h4-7,16-19,31H,1-3,8-15,20-21H2,(H,32,33)(H,34,37)
InChIKeyFXXPMAGDASAAAG-UHFFFAOYSA-N
MW537.11 g/mol
LogP4.48
Rot. Bonds10

About N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide

N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide (PubChem CID 10875177) has the molecular formula C29H37ClN6O2 and a molecular weight of 537.11 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide
PubChem CID10875177
Molecular FormulaC29H37ClN6O2
Molecular Weight537.11 g/mol
Exact Mass536.27
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1cc(CNCCN2CCOCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C29H37ClN6O2/c30-23-4-5-26-27(6-7-32-28(26)18-23)33-24-16-22(20-31-8-11-35-12-14-38-15-13-35)17-25(19-24)34-29(37)21-36-9-2-1-3-10-36/h4-7,16-19,31H,1-3,8-15,20-21H2,(H,32,33)(H,34,37)
InChIKeyFXXPMAGDASAAAG-UHFFFAOYSA-N
XLogP4.48
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.11
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide (CID 10875177) is N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide is O=C(CN1CCCCC1)Nc1cc(CNCCN2CCOCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide?
The InChIKey is FXXPMAGDASAAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O2/c30-23-4-5-26-27(6-7-32-28(26)18-23)33-24-16-22(20-31-8-11-35-12-14-38-15-13-35)17-25(19-24)34-29(37)21-36-9-2-1-3-10-36/h4-7,16-19,31H,1-3,8-15,20-21H2,(H,32,33)(H,34,37).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide?
N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide has a molecular weight of 537.11 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-morpholin-4-ylethylamino)methyl]phenyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 10875177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).