2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one

C27H24N4O2 — CID 140791891

IUPAC2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one
SMILES[C-]#[N+]c1ccc(-c2cccc3c(=O)n(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc4)ccc23)cc1
InChIInChI=1S/C27H24N4O2/c1-18-16-30(17-19(2)33-18)26-12-11-22(15-29-26)31-14-13-24-23(5-4-6-25(24)27(31)32)20-7-9-21(28-3)10-8-20/h4-15,18-19H,16-17H2,1-2H3/t18-,19+
InChIKeyMNWVMFFSDDIJHT-KDURUIRLSA-N
MW436.52 g/mol
LogP5.22
Rot. Bonds3

About 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one

2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one (PubChem CID 140791891) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one
PubChem CID140791891
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one
SMILES[C-]#[N+]c1ccc(-c2cccc3c(=O)n(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc4)ccc23)cc1
InChIInChI=1S/C27H24N4O2/c1-18-16-30(17-19(2)33-18)26-12-11-22(15-29-26)31-14-13-24-23(5-4-6-25(24)27(31)32)20-7-9-21(28-3)10-8-20/h4-15,18-19H,16-17H2,1-2H3/t18-,19+
InChIKeyMNWVMFFSDDIJHT-KDURUIRLSA-N
XLogP5.22
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one?
The IUPAC name of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one (CID 140791891) is 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one.
What is the SMILES notation for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one?
The canonical SMILES for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one is [C-]#[N+]c1ccc(-c2cccc3c(=O)n(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc4)ccc23)cc1.
What is the InChIKey of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one?
The InChIKey is MNWVMFFSDDIJHT-KDURUIRLSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-18-16-30(17-19(2)33-18)26-12-11-22(15-29-26)31-14-13-24-23(5-4-6-25(24)27(31)32)20-7-9-21(28-3)10-8-20/h4-15,18-19H,16-17H2,1-2H3/t18-,19+.
What are the key properties of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one?
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one has a molecular weight of 436.52 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one is sourced from PubChem (CID 140791891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).