N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine

C29H26ClN5O — CID 23725173

IUPACN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine
SMILESC[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)CCO1
InChIInChI=1S/C29H26ClN5O/c1-19-18-35(13-14-36-19)23-8-9-24-21(15-23)11-12-31-28(24)33-22-7-10-26(30)25(16-22)29-32-17-27(34-29)20-5-3-2-4-6-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,31,33)(H,32,34)/t19-/m1/s1
InChIKeyPCWHFHNXRARXTJ-LJQANCHMSA-N
MW496.01 g/mol
LogP6.91
Rot. Bonds5

About N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine

N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine (PubChem CID 23725173) has the molecular formula C29H26ClN5O and a molecular weight of 496.01 g/mol. Its IUPAC name is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine
PubChem CID23725173
Molecular FormulaC29H26ClN5O
Molecular Weight496.01 g/mol
Exact Mass495.18
IUPAC NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine
SMILESC[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)CCO1
InChIInChI=1S/C29H26ClN5O/c1-19-18-35(13-14-36-19)23-8-9-24-21(15-23)11-12-31-28(24)33-22-7-10-26(30)25(16-22)29-32-17-27(34-29)20-5-3-2-4-6-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,31,33)(H,32,34)/t19-/m1/s1
InChIKeyPCWHFHNXRARXTJ-LJQANCHMSA-N
XLogP6.91
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine?
The IUPAC name of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine (CID 23725173) is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine.
What is the SMILES notation for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine?
The canonical SMILES for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine is C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)CCO1.
What is the InChIKey of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine?
The InChIKey is PCWHFHNXRARXTJ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H26ClN5O/c1-19-18-35(13-14-36-19)23-8-9-24-21(15-23)11-12-31-28(24)33-22-7-10-26(30)25(16-22)29-32-17-27(34-29)20-5-3-2-4-6-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,31,33)(H,32,34)/t19-/m1/s1.
What are the key properties of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine?
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine has a molecular weight of 496.01 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R)-2-methylmorpholin-4-yl]isoquinolin-1-amine is sourced from PubChem (CID 23725173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).