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

C30H28ClN5O — CID 58006515

IUPACN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine
SMILESC[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)C[C@H](C)O1
InChIInChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)24-9-10-25-22(14-24)12-13-32-29(25)34-23-8-11-27(31)26(15-23)30-33-16-28(35-30)21-6-4-3-5-7-21/h3-16,19-20H,17-18H2,1-2H3,(H,32,34)(H,33,35)/t19-,20+
InChIKeyIQBYYYDDWFBIMZ-BGYRXZFFSA-N
MW510.04 g/mol
LogP7.30
Rot. Bonds5

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

N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine (PubChem CID 58006515) has the molecular formula C30H28ClN5O and a molecular weight of 510.04 g/mol. Its IUPAC name is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine
PubChem CID58006515
Molecular FormulaC30H28ClN5O
Molecular Weight510.04 g/mol
Exact Mass509.20
IUPAC NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine
SMILESC[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)C[C@H](C)O1
InChIInChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)24-9-10-25-22(14-24)12-13-32-29(25)34-23-8-11-27(31)26(15-23)30-33-16-28(35-30)21-6-4-3-5-7-21/h3-16,19-20H,17-18H2,1-2H3,(H,32,34)(H,33,35)/t19-,20+
InChIKeyIQBYYYDDWFBIMZ-BGYRXZFFSA-N
XLogP7.30
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.04
LogP ≤ 57.30
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,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine?
The IUPAC name of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine (CID 58006515) is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine.
What is the SMILES notation for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine?
The canonical SMILES for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine is C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)C[C@H](C)O1.
What is the InChIKey of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine?
The InChIKey is IQBYYYDDWFBIMZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)24-9-10-25-22(14-24)12-13-32-29(25)34-23-8-11-27(31)26(15-23)30-33-16-28(35-30)21-6-4-3-5-7-21/h3-16,19-20H,17-18H2,1-2H3,(H,32,34)(H,33,35)/t19-,20+.
What are the key properties of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine?
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine has a molecular weight of 510.04 g/mol, XLogP of 7.30, 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,6S)-2,6-dimethylmorpholin-4-yl]isoquinolin-1-amine is sourced from PubChem (CID 58006515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).