N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine

C56H58Cl2N8 — CID 157166603

IUPACN-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine
SMILESClc1ccc2c(N3CCC(N(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C29H31ClN4.C27H27ClN4/c30-26-11-12-27-28(21-26)31-14-13-29(27)34-19-17-32(18-20-34)15-16-33(22-24-7-3-1-4-8-24)23-25-9-5-2-6-10-25;28-23-6-7-25-26(18-23)30-15-10-27(25)31-16-11-24(12-17-31)32(19-21-4-2-1-3-5-21)20-22-8-13-29-14-9-22/h1-14,21H,15-20,22-23H2;1-10,13-15,18,24H,11-12,16-17,19-20H2
InChIKeyAMZGQKTYXVHNFY-UHFFFAOYSA-N
MW914.04 g/mol
LogP11.67
Rot. Bonds14

About N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine

N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine (PubChem CID 157166603) has the molecular formula C56H58Cl2N8 and a molecular weight of 914.04 g/mol. Its IUPAC name is N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine
PubChem CID157166603
Molecular FormulaC56H58Cl2N8
Molecular Weight914.04 g/mol
Exact Mass912.42
IUPAC NameN-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine
SMILESClc1ccc2c(N3CCC(N(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C29H31ClN4.C27H27ClN4/c30-26-11-12-27-28(21-26)31-14-13-29(27)34-19-17-32(18-20-34)15-16-33(22-24-7-3-1-4-8-24)23-25-9-5-2-6-10-25;28-23-6-7-25-26(18-23)30-15-10-27(25)31-16-11-24(12-17-31)32(19-21-4-2-1-3-5-21)20-22-8-13-29-14-9-22/h1-14,21H,15-20,22-23H2;1-10,13-15,18,24H,11-12,16-17,19-20H2
InChIKeyAMZGQKTYXVHNFY-UHFFFAOYSA-N
XLogP11.67
TPSA54.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.04
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine?
The IUPAC name of N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine (CID 157166603) is N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine.
What is the SMILES notation for N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine?
The canonical SMILES for N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine is Clc1ccc2c(N3CCC(N(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccccc4)CC3)ccnc2c1.
What is the InChIKey of N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine?
The InChIKey is AMZGQKTYXVHNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4.C27H27ClN4/c30-26-11-12-27-28(21-26)31-14-13-29(27)34-19-17-32(18-20-34)15-16-33(22-24-7-3-1-4-8-24)23-25-9-5-2-6-10-25;28-23-6-7-25-26(18-23)30-15-10-27(25)31-16-11-24(12-17-31)32(19-21-4-2-1-3-5-21)20-22-8-13-29-14-9-22/h1-14,21H,15-20,22-23H2;1-10,13-15,18,24H,11-12,16-17,19-20H2.
What are the key properties of N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine?
N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine has a molecular weight of 914.04 g/mol, XLogP of 11.67, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 157166603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).