N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide

C23H25ClN4O3 — CID 11144690

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide
SMILESO=C(CN1CCC(O)CC1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C23H25ClN4O3/c24-16-1-2-20-21(3-6-25-22(20)11-16)26-17-9-15(14-29)10-18(12-17)27-23(31)13-28-7-4-19(30)5-8-28/h1-3,6,9-12,19,29-30H,4-5,7-8,13-14H2,(H,25,26)(H,27,31)
InChIKeyITUAKVZCBHOUMH-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.52
Rot. Bonds6

About N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide

N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide (PubChem CID 11144690) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide
PubChem CID11144690
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide
SMILESO=C(CN1CCC(O)CC1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C23H25ClN4O3/c24-16-1-2-20-21(3-6-25-22(20)11-16)26-17-9-15(14-29)10-18(12-17)27-23(31)13-28-7-4-19(30)5-8-28/h1-3,6,9-12,19,29-30H,4-5,7-8,13-14H2,(H,25,26)(H,27,31)
InChIKeyITUAKVZCBHOUMH-UHFFFAOYSA-N
XLogP3.52
TPSA97.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide (CID 11144690) is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide is O=C(CN1CCC(O)CC1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide?
The InChIKey is ITUAKVZCBHOUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c24-16-1-2-20-21(3-6-25-22(20)11-16)26-17-9-15(14-29)10-18(12-17)27-23(31)13-28-7-4-19(30)5-8-28/h1-3,6,9-12,19,29-30H,4-5,7-8,13-14H2,(H,25,26)(H,27,31).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide?
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide has a molecular weight of 440.93 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide is sourced from PubChem (CID 11144690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).