6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

C24H28N6O3 — CID 127053598

IUPAC6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(OC[C@@H]4CN(C)CCO4)cc3C2=O)n1
InChIInChI=1S/C24H28N6O3/c1-16(2)30-15-25-27-23(30)21-5-4-6-22(26-21)29-12-17-7-8-18(11-20(17)24(29)31)33-14-19-13-28(3)9-10-32-19/h4-8,11,15-16,19H,9-10,12-14H2,1-3H3/t19-/m0/s1
InChIKeyNRGCVZHEQBOONX-IBGZPJMESA-N
MW448.53 g/mol
LogP2.79
Rot. Bonds6

About 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 127053598) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID127053598
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(OC[C@@H]4CN(C)CCO4)cc3C2=O)n1
InChIInChI=1S/C24H28N6O3/c1-16(2)30-15-25-27-23(30)21-5-4-6-22(26-21)29-12-17-7-8-18(11-20(17)24(29)31)33-14-19-13-28(3)9-10-32-19/h4-8,11,15-16,19H,9-10,12-14H2,1-3H3/t19-/m0/s1
InChIKeyNRGCVZHEQBOONX-IBGZPJMESA-N
XLogP2.79
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one with MolForge

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Related Compounds

6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide
CID 157038818
(R)-2-(6-(4-(1-Hydroxypropan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-6-isopropoxyisoindolin-1-one
CID 127053601
4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride
CID 166627467
2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride
CID 166630963
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 166634204
6-propan-2-yloxy-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 134149289
6-(2-methoxyethoxy)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 134150112
2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one
CID 134152962
US11345676, Example 24
CID 135347751
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350074
2-[6-(2-methyloxetan-3-yl)oxy-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350393
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 157038761

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 127053598) is 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(OC[C@@H]4CN(C)CCO4)cc3C2=O)n1.
What is the InChIKey of 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is NRGCVZHEQBOONX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N6O3/c1-16(2)30-15-25-27-23(30)21-5-4-6-22(26-21)29-12-17-7-8-18(11-20(17)24(29)31)33-14-19-13-28(3)9-10-32-19/h4-8,11,15-16,19H,9-10,12-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 448.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 127053598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).