3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol

C27H27ClN4O — CID 162656032

IUPAC3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol
SMILESOc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCNCC3)cc2)c1
InChIInChI=1S/C27H27ClN4O/c28-22-8-9-24-25(10-11-30-26(24)17-22)31-27(21-2-1-3-23(33)16-21)20-6-4-19(5-7-20)18-32-14-12-29-13-15-32/h1-11,16-17,27,29,33H,12-15,18H2,(H,30,31)
InChIKeyNUHVJTFXCJUWAB-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.20
Rot. Bonds6

About 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol

3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol (PubChem CID 162656032) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol.

Molecular Properties

Compound Name3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol
PubChem CID162656032
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC Name3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol
SMILESOc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCNCC3)cc2)c1
InChIInChI=1S/C27H27ClN4O/c28-22-8-9-24-25(10-11-30-26(24)17-22)31-27(21-2-1-3-23(33)16-21)20-6-4-19(5-7-20)18-32-14-12-29-13-15-32/h1-11,16-17,27,29,33H,12-15,18H2,(H,30,31)
InChIKeyNUHVJTFXCJUWAB-UHFFFAOYSA-N
XLogP5.20
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol?
The IUPAC name of 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol (CID 162656032) is 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol.
What is the SMILES notation for 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol?
The canonical SMILES for 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol is Oc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCNCC3)cc2)c1.
What is the InChIKey of 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol?
The InChIKey is NUHVJTFXCJUWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O/c28-22-8-9-24-25(10-11-30-26(24)17-22)31-27(21-2-1-3-23(33)16-21)20-6-4-19(5-7-20)18-32-14-12-29-13-15-32/h1-11,16-17,27,29,33H,12-15,18H2,(H,30,31).
What are the key properties of 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol?
3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol has a molecular weight of 458.99 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenol is sourced from PubChem (CID 162656032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).