4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one

C29H30ClN5O3 — CID 123768681

IUPAC4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one
SMILESCOc1cc(-c2ccc3ncc(CCC(C)=O)c(Nc4ccc(N5CCNCC5)nc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C29H30ClN5O3/c1-18(36)3-4-20-16-32-25-7-5-19(21-14-24(30)29(37)26(15-21)38-2)13-23(25)28(20)34-22-6-8-27(33-17-22)35-11-9-31-10-12-35/h5-8,13-17,31,37H,3-4,9-12H2,1-2H3,(H,32,34)
InChIKeyMDNFMIQGKKYODK-UHFFFAOYSA-N
MW532.04 g/mol
LogP5.34
Rot. Bonds8

About 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one

4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one (PubChem CID 123768681) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one
PubChem CID123768681
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC Name4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one
SMILESCOc1cc(-c2ccc3ncc(CCC(C)=O)c(Nc4ccc(N5CCNCC5)nc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C29H30ClN5O3/c1-18(36)3-4-20-16-32-25-7-5-19(21-14-24(30)29(37)26(15-21)38-2)13-23(25)28(20)34-22-6-8-27(33-17-22)35-11-9-31-10-12-35/h5-8,13-17,31,37H,3-4,9-12H2,1-2H3,(H,32,34)
InChIKeyMDNFMIQGKKYODK-UHFFFAOYSA-N
XLogP5.34
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one?
The IUPAC name of 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one (CID 123768681) is 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one.
What is the SMILES notation for 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one?
The canonical SMILES for 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one is COc1cc(-c2ccc3ncc(CCC(C)=O)c(Nc4ccc(N5CCNCC5)nc4)c3c2)cc(Cl)c1O.
What is the InChIKey of 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one?
The InChIKey is MDNFMIQGKKYODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-18(36)3-4-20-16-32-25-7-5-19(21-14-24(30)29(37)26(15-21)38-2)13-23(25)28(20)34-22-6-8-27(33-17-22)35-11-9-31-10-12-35/h5-8,13-17,31,37H,3-4,9-12H2,1-2H3,(H,32,34).
What are the key properties of 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one?
4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one has a molecular weight of 532.04 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one is sourced from PubChem (CID 123768681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).