N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide

C29H27N5O3 — CID 140791786

IUPACN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(C(=O)Nc4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc4)cnc23)cc1
InChIInChI=1S/C29H27N5O3/c1-18-16-34(17-19(2)37-18)26-13-12-22(14-31-26)33-29(35)25-15-32-27-23(6-5-7-24(27)28(25)36-4)20-8-10-21(30-3)11-9-20/h5-15,18-19H,16-17H2,1-2,4H3,(H,33,35)/t18-,19+
InChIKeyIAVYJVVLZTUTCB-KDURUIRLSA-N
MW493.57 g/mol
LogP5.72
Rot. Bonds5

About N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide

N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide (PubChem CID 140791786) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide
PubChem CID140791786
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC NameN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(C(=O)Nc4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc4)cnc23)cc1
InChIInChI=1S/C29H27N5O3/c1-18-16-34(17-19(2)37-18)26-13-12-22(14-31-26)33-29(35)25-15-32-27-23(6-5-7-24(27)28(25)36-4)20-8-10-21(30-3)11-9-20/h5-15,18-19H,16-17H2,1-2,4H3,(H,33,35)/t18-,19+
InChIKeyIAVYJVVLZTUTCB-KDURUIRLSA-N
XLogP5.72
TPSA80.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[4-methoxy-8-(4-methylphenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
CID 139470867
(2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
CID 140791875
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate
CID 140791922
2-hydroxy-1-[(2R,6S)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one
CID 140791780
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(4-hydroxyphenyl)-2-methylbenzamide
CID 71044289
(2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine
CID 140791776
N-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 126509856
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one
CID 140791891
3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide
CID 143960636
N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;hydrochloride
CID 66723750
N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pyrazine-2-carboxamide
CID 95149576
4-[4-(azetidin-1-yl)-3-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]quinolin-8-yl]benzamide
CID 144929615

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide?
The IUPAC name of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide (CID 140791786) is N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide.
What is the SMILES notation for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide?
The canonical SMILES for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide is [C-]#[N+]c1ccc(-c2cccc3c(OC)c(C(=O)Nc4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc4)cnc23)cc1.
What is the InChIKey of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide?
The InChIKey is IAVYJVVLZTUTCB-KDURUIRLSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-18-16-34(17-19(2)37-18)26-13-12-22(14-31-26)33-29(35)25-15-32-27-23(6-5-7-24(27)28(25)36-4)20-8-10-21(30-3)11-9-20/h5-15,18-19H,16-17H2,1-2,4H3,(H,33,35)/t18-,19+.
What are the key properties of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide?
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 140791786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).