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

C27H25Cl2N3 — CID 25004141

IUPAC7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
SMILESClc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C27H25Cl2N3/c28-22-5-3-4-21(16-22)27(20-8-6-19(7-9-20)18-32-14-1-2-15-32)31-25-12-13-30-26-17-23(29)10-11-24(25)26/h3-13,16-17,27H,1-2,14-15,18H2,(H,30,31)
InChIKeyUBHRCFWJZMCKSC-UHFFFAOYSA-N
MW462.42 g/mol
LogP7.34
Rot. Bonds6

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

7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine (PubChem CID 25004141) has the molecular formula C27H25Cl2N3 and a molecular weight of 462.42 g/mol. Its IUPAC name is 7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
PubChem CID25004141
Molecular FormulaC27H25Cl2N3
Molecular Weight462.42 g/mol
Exact Mass461.14
IUPAC Name7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
SMILESClc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C27H25Cl2N3/c28-22-5-3-4-21(16-22)27(20-8-6-19(7-9-20)18-32-14-1-2-15-32)31-25-12-13-30-26-17-23(29)10-11-24(25)26/h3-13,16-17,27H,1-2,14-15,18H2,(H,30,31)
InChIKeyUBHRCFWJZMCKSC-UHFFFAOYSA-N
XLogP7.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine (CID 25004141) is 7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine is Clc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of 7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
The InChIKey is UBHRCFWJZMCKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3/c28-22-5-3-4-21(16-22)27(20-8-6-19(7-9-20)18-32-14-1-2-15-32)31-25-12-13-30-26-17-23(29)10-11-24(25)26/h3-13,16-17,27H,1-2,14-15,18H2,(H,30,31).
What are the key properties of 7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine has a molecular weight of 462.42 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinolin-4-amine is sourced from PubChem (CID 25004141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).