N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine

C29H26ClN5 — CID 24788725

IUPACN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(N4CCCCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H26ClN5/c30-26-12-9-22(18-25(26)29-32-19-27(34-29)20-7-3-1-4-8-20)33-28-24-11-10-23(17-21(24)13-14-31-28)35-15-5-2-6-16-35/h1,3-4,7-14,17-19H,2,5-6,15-16H2,(H,31,33)(H,32,34)
InChIKeyLEZARDOZJPVBRW-UHFFFAOYSA-N
MW480.02 g/mol
LogP7.68
Rot. Bonds5

About N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine

N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine (PubChem CID 24788725) has the molecular formula C29H26ClN5 and a molecular weight of 480.02 g/mol. Its IUPAC name is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine
PubChem CID24788725
Molecular FormulaC29H26ClN5
Molecular Weight480.02 g/mol
Exact Mass479.19
IUPAC NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(N4CCCCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H26ClN5/c30-26-12-9-22(18-25(26)29-32-19-27(34-29)20-7-3-1-4-8-20)33-28-24-11-10-23(17-21(24)13-14-31-28)35-15-5-2-6-16-35/h1,3-4,7-14,17-19H,2,5-6,15-16H2,(H,31,33)(H,32,34)
InChIKeyLEZARDOZJPVBRW-UHFFFAOYSA-N
XLogP7.68
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.02
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine?
The IUPAC name of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine (CID 24788725) is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine.
What is the SMILES notation for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine?
The canonical SMILES for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine is Clc1ccc(Nc2nccc3cc(N4CCCCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine?
The InChIKey is LEZARDOZJPVBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5/c30-26-12-9-22(18-25(26)29-32-19-27(34-29)20-7-3-1-4-8-20)33-28-24-11-10-23(17-21(24)13-14-31-28)35-15-5-2-6-16-35/h1,3-4,7-14,17-19H,2,5-6,15-16H2,(H,31,33)(H,32,34).
What are the key properties of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine?
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine has a molecular weight of 480.02 g/mol, XLogP of 7.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine is sourced from PubChem (CID 24788725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).