N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine

C59H67Cl2N11 — CID 157485469

IUPACN-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCC(N(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.Clc1ccc2c(NCCCN3CCC(N(Cc4ccncc4)Cc4ccncc4)CC3)ccnc2c1
InChIInChI=1S/C30H34ClN5.C29H33ClN6/c31-26-7-8-28-29(11-17-34-30(28)21-26)33-14-4-18-35-19-12-27(13-20-35)36(22-24-5-2-1-3-6-24)23-25-9-15-32-16-10-25;30-25-2-3-27-28(8-16-34-29(27)20-25)33-11-1-17-35-18-9-26(10-19-35)36(21-23-4-12-31-13-5-23)22-24-6-14-32-15-7-24/h1-3,5-11,15-17,21,27H,4,12-14,18-20,22-23H2,(H,33,34);2-8,12-16,20,26H,1,9-11,17-19,21-22H2,(H,33,34)
InChIKeyBWQWFNNLUGDGJC-UHFFFAOYSA-N
MW1001.17 g/mol
LogP11.90
Rot. Bonds20

About N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine

N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 157485469) has the molecular formula C59H67Cl2N11 and a molecular weight of 1001.17 g/mol. Its IUPAC name is N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID157485469
Molecular FormulaC59H67Cl2N11
Molecular Weight1001.17 g/mol
Exact Mass999.50
IUPAC NameN-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCC(N(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.Clc1ccc2c(NCCCN3CCC(N(Cc4ccncc4)Cc4ccncc4)CC3)ccnc2c1
InChIInChI=1S/C30H34ClN5.C29H33ClN6/c31-26-7-8-28-29(11-17-34-30(28)21-26)33-14-4-18-35-19-12-27(13-20-35)36(22-24-5-2-1-3-6-24)23-25-9-15-32-16-10-25;30-25-2-3-27-28(8-16-34-29(27)20-25)33-11-1-17-35-18-9-26(10-19-35)36(21-23-4-12-31-13-5-23)22-24-6-14-32-15-7-24/h1-3,5-11,15-17,21,27H,4,12-14,18-20,22-23H2,(H,33,34);2-8,12-16,20,26H,1,9-11,17-19,21-22H2,(H,33,34)
InChIKeyBWQWFNNLUGDGJC-UHFFFAOYSA-N
XLogP11.90
TPSA101.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.17
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 157485469) is N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine is Clc1ccc2c(NCCCN3CCC(N(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.Clc1ccc2c(NCCCN3CCC(N(Cc4ccncc4)Cc4ccncc4)CC3)ccnc2c1.
What is the InChIKey of N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is BWQWFNNLUGDGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5.C29H33ClN6/c31-26-7-8-28-29(11-17-34-30(28)21-26)33-14-4-18-35-19-12-27(13-20-35)36(22-24-5-2-1-3-6-24)23-25-9-15-32-16-10-25;30-25-2-3-27-28(8-16-34-29(27)20-25)33-11-1-17-35-18-9-26(10-19-35)36(21-23-4-12-31-13-5-23)22-24-6-14-32-15-7-24/h1-3,5-11,15-17,21,27H,4,12-14,18-20,22-23H2,(H,33,34);2-8,12-16,20,26H,1,9-11,17-19,21-22H2,(H,33,34).
What are the key properties of N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 1001.17 g/mol, XLogP of 11.90, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[benzyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 157485469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).