7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one

C28H26N4O2 — CID 140791847

IUPAC7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one
SMILES[C-]#[N+]c1ccc(-c2ccnc3c(=O)n(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cc(C)c23)cc1
InChIInChI=1S/C28H26N4O2/c1-18-15-32(24-11-9-23(10-12-24)31-16-19(2)34-20(3)17-31)28(33)27-26(18)25(13-14-30-27)21-5-7-22(29-4)8-6-21/h5-15,19-20H,16-17H2,1-3H3/t19-,20+
InChIKeyUZSZOORACLZFKS-BGYRXZFFSA-N
MW450.54 g/mol
LogP5.53
Rot. Bonds3

About 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one

7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one (PubChem CID 140791847) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one
PubChem CID140791847
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one
SMILES[C-]#[N+]c1ccc(-c2ccnc3c(=O)n(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cc(C)c23)cc1
InChIInChI=1S/C28H26N4O2/c1-18-15-32(24-11-9-23(10-12-24)31-16-19(2)34-20(3)17-31)28(33)27-26(18)25(13-14-30-27)21-5-7-22(29-4)8-6-21/h5-15,19-20H,16-17H2,1-3H3/t19-,20+
InChIKeyUZSZOORACLZFKS-BGYRXZFFSA-N
XLogP5.53
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[6-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-8-methyl-5-oxo-2,6-naphthyridin-1-yl]benzonitrile
CID 126518157
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-(4-isocyanophenyl)isoquinolin-1-one
CID 140791891
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate
CID 140791922
6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
CID 118407267
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 139470820
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide
CID 140791786
(2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
CID 140791875
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2,6-naphthyridin-1-one
CID 126518682
4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 118407012
(2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine
CID 140791776
4-(2,6-dimethylmorpholin-4-yl)benzenediazonium;trichlorozinc(1-)
CID 118856656

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one?
The IUPAC name of 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one (CID 140791847) is 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one.
What is the SMILES notation for 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one?
The canonical SMILES for 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one is [C-]#[N+]c1ccc(-c2ccnc3c(=O)n(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cc(C)c23)cc1.
What is the InChIKey of 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one?
The InChIKey is UZSZOORACLZFKS-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-18-15-32(24-11-9-23(10-12-24)31-16-19(2)34-20(3)17-31)28(33)27-26(18)25(13-14-30-27)21-5-7-22(29-4)8-6-21/h5-15,19-20H,16-17H2,1-3H3/t19-,20+.
What are the key properties of 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one?
7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one has a molecular weight of 450.54 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one is sourced from PubChem (CID 140791847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).