7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine

C28H29ClN4O — CID 162676658

IUPAC7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
SMILESCOc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCNCC3)cc2)c1
InChIInChI=1S/C28H29ClN4O/c1-34-24-4-2-3-22(17-24)28(32-26-11-12-31-27-18-23(29)9-10-25(26)27)21-7-5-20(6-8-21)19-33-15-13-30-14-16-33/h2-12,17-18,28,30H,13-16,19H2,1H3,(H,31,32)
InChIKeyWYWJLFHEZKVKLG-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.50
Rot. Bonds7

About 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine

7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine (PubChem CID 162676658) has the molecular formula C28H29ClN4O and a molecular weight of 473.02 g/mol. Its IUPAC name is 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
PubChem CID162676658
Molecular FormulaC28H29ClN4O
Molecular Weight473.02 g/mol
Exact Mass472.20
IUPAC Name7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
SMILESCOc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCNCC3)cc2)c1
InChIInChI=1S/C28H29ClN4O/c1-34-24-4-2-3-22(17-24)28(32-26-11-12-31-27-18-23(29)9-10-25(26)27)21-7-5-20(6-8-21)19-33-15-13-30-14-16-33/h2-12,17-18,28,30H,13-16,19H2,1H3,(H,31,32)
InChIKeyWYWJLFHEZKVKLG-UHFFFAOYSA-N
XLogP5.50
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine (CID 162676658) is 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine is COc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCNCC3)cc2)c1.
What is the InChIKey of 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
The InChIKey is WYWJLFHEZKVKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O/c1-34-24-4-2-3-22(17-24)28(32-26-11-12-31-27-18-23(29)9-10-25(26)27)21-7-5-20(6-8-21)19-33-15-13-30-14-16-33/h2-12,17-18,28,30H,13-16,19H2,1H3,(H,31,32).
What are the key properties of 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine has a molecular weight of 473.02 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3-methoxyphenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine is sourced from PubChem (CID 162676658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).