7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine

C28H37ClN6 — CID 70689372

IUPAC7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCN[C@@H]4Cc5ccccc5CN4)CC3)ccnc2c1
InChIInChI=1S/C28H37ClN6/c29-24-7-8-25-26(9-12-31-27(25)20-24)30-10-3-13-34-15-17-35(18-16-34)14-4-11-32-28-19-22-5-1-2-6-23(22)21-33-28/h1-2,5-9,12,20,28,32-33H,3-4,10-11,13-19,21H2,(H,30,31)/t28-/m0/s1
InChIKeyLPTCMGDBLJZDIZ-NDEPHWFRSA-N
MW493.10 g/mol
LogP3.96
Rot. Bonds10

About 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 70689372) has the molecular formula C28H37ClN6 and a molecular weight of 493.10 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID70689372
Molecular FormulaC28H37ClN6
Molecular Weight493.10 g/mol
Exact Mass492.28
IUPAC Name7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCN[C@@H]4Cc5ccccc5CN4)CC3)ccnc2c1
InChIInChI=1S/C28H37ClN6/c29-24-7-8-25-26(9-12-31-27(25)20-24)30-10-3-13-34-15-17-35(18-16-34)14-4-11-32-28-19-22-5-1-2-6-23(22)21-33-28/h1-2,5-9,12,20,28,32-33H,3-4,10-11,13-19,21H2,(H,30,31)/t28-/m0/s1
InChIKeyLPTCMGDBLJZDIZ-NDEPHWFRSA-N
XLogP3.96
TPSA55.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.10
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine (CID 70689372) is 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine is Clc1ccc2c(NCCCN3CCN(CCCN[C@@H]4Cc5ccccc5CN4)CC3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is LPTCMGDBLJZDIZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H37ClN6/c29-24-7-8-25-26(9-12-31-27(25)20-24)30-10-3-13-34-15-17-35(18-16-34)14-4-11-32-28-19-22-5-1-2-6-23(22)21-33-28/h1-2,5-9,12,20,28,32-33H,3-4,10-11,13-19,21H2,(H,30,31)/t28-/m0/s1.
What are the key properties of 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 493.10 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-[3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]amino]propyl]piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 70689372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).