2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide

C30H33N5O3S — CID 176666162

IUPAC2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CC(=O)Nc5cccc(N=S(C)(C)=O)c5)cc4c3)n2)C[C@H](C)O1
InChIInChI=1S/C30H33N5O3S/c1-20-18-35(19-21(2)38-20)29-10-6-9-28(33-29)22-11-12-23-17-31-27(14-24(23)13-22)16-30(36)32-25-7-5-8-26(15-25)34-39(3,4)37/h5-15,17,20-21H,16,18-19H2,1-4H3,(H,32,36)/t20-,21+
InChIKeyVUAMETGJDWOWMB-OYRHEFFESA-N
MW543.69 g/mol
LogP5.45
Rot. Bonds6

About 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide

2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide (PubChem CID 176666162) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide
PubChem CID176666162
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CC(=O)Nc5cccc(N=S(C)(C)=O)c5)cc4c3)n2)C[C@H](C)O1
InChIInChI=1S/C30H33N5O3S/c1-20-18-35(19-21(2)38-20)29-10-6-9-28(33-29)22-11-12-23-17-31-27(14-24(23)13-22)16-30(36)32-25-7-5-8-26(15-25)34-39(3,4)37/h5-15,17,20-21H,16,18-19H2,1-4H3,(H,32,36)/t20-,21+
InChIKeyVUAMETGJDWOWMB-OYRHEFFESA-N
XLogP5.45
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide?
The IUPAC name of 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide (CID 176666162) is 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide.
What is the SMILES notation for 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide?
The canonical SMILES for 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide is C[C@@H]1CN(c2cccc(-c3ccc4cnc(CC(=O)Nc5cccc(N=S(C)(C)=O)c5)cc4c3)n2)C[C@H](C)O1.
What is the InChIKey of 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide?
The InChIKey is VUAMETGJDWOWMB-OYRHEFFESA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-20-18-35(19-21(2)38-20)29-10-6-9-28(33-29)22-11-12-23-17-31-27(14-24(23)13-22)16-30(36)32-25-7-5-8-26(15-25)34-39(3,4)37/h5-15,17,20-21H,16,18-19H2,1-4H3,(H,32,36)/t20-,21+.
What are the key properties of 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide?
2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide has a molecular weight of 543.69 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]isoquinolin-3-yl]-N-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetamide is sourced from PubChem (CID 176666162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).