7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine

C27H32ClN7 — CID 58476694

IUPAC7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCC(N(Cc4ccncc4)Cc4ncc[nH]4)CC3)ccnc2c1
InChIInChI=1S/C27H32ClN7/c28-22-2-3-24-25(6-12-31-26(24)18-22)30-9-1-15-34-16-7-23(8-17-34)35(20-27-32-13-14-33-27)19-21-4-10-29-11-5-21/h2-6,10-14,18,23H,1,7-9,15-17,19-20H2,(H,30,31)(H,32,33)
InChIKeyPCYKUMIOVUFSAW-UHFFFAOYSA-N
MW490.06 g/mol
LogP4.98
Rot. Bonds10

About 7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine (PubChem CID 58476694) has the molecular formula C27H32ClN7 and a molecular weight of 490.06 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine
PubChem CID58476694
Molecular FormulaC27H32ClN7
Molecular Weight490.06 g/mol
Exact Mass489.24
IUPAC Name7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCC(N(Cc4ccncc4)Cc4ncc[nH]4)CC3)ccnc2c1
InChIInChI=1S/C27H32ClN7/c28-22-2-3-24-25(6-12-31-26(24)18-22)30-9-1-15-34-16-7-23(8-17-34)35(20-27-32-13-14-33-27)19-21-4-10-29-11-5-21/h2-6,10-14,18,23H,1,7-9,15-17,19-20H2,(H,30,31)(H,32,33)
InChIKeyPCYKUMIOVUFSAW-UHFFFAOYSA-N
XLogP4.98
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.06
LogP ≤ 54.98
H-Bond Donors ≤ 52
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-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine (CID 58476694) is 7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine is Clc1ccc2c(NCCCN3CCC(N(Cc4ccncc4)Cc4ncc[nH]4)CC3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine?
The InChIKey is PCYKUMIOVUFSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7/c28-22-2-3-24-25(6-12-31-26(24)18-22)30-9-1-15-34-16-7-23(8-17-34)35(20-27-32-13-14-33-27)19-21-4-10-29-11-5-21/h2-6,10-14,18,23H,1,7-9,15-17,19-20H2,(H,30,31)(H,32,33).
What are the key properties of 7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine has a molecular weight of 490.06 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-[1H-imidazol-2-ylmethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 58476694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).