(4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

C48H58N6O6 — CID 159800232

IUPAC(4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESCOC[C@@H](CC(=O)Cc1cc2c(cn1)C(N1CCO[C@@H](C)C1)=NC2)c1ccccc1.COC[C@@H](CC(=O)Cc1cc2c(cn1)C(N1CCO[C@H](C)C1)=NC2)c1ccccc1
InChIInChI=1S/2C24H29N3O3/c2*1-17-15-27(8-9-30-17)24-23-14-25-21(10-19(23)13-26-24)12-22(28)11-20(16-29-2)18-6-4-3-5-7-18/h2*3-7,10,14,17,20H,8-9,11-13,15-16H2,1-2H3/t17-,20+;17-,20-/m01/s1
InChIKeyNJRRKNRBFWEKFN-IYYMADIASA-N
MW815.03 g/mol
LogP5.99
Rot. Bonds14

About (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

(4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (PubChem CID 159800232) has the molecular formula C48H58N6O6 and a molecular weight of 815.03 g/mol. Its IUPAC name is (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
PubChem CID159800232
Molecular FormulaC48H58N6O6
Molecular Weight815.03 g/mol
Exact Mass814.44
IUPAC Name(4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESCOC[C@@H](CC(=O)Cc1cc2c(cn1)C(N1CCO[C@@H](C)C1)=NC2)c1ccccc1.COC[C@@H](CC(=O)Cc1cc2c(cn1)C(N1CCO[C@H](C)C1)=NC2)c1ccccc1
InChIInChI=1S/2C24H29N3O3/c2*1-17-15-27(8-9-30-17)24-23-14-25-21(10-19(23)13-26-24)12-22(28)11-20(16-29-2)18-6-4-3-5-7-18/h2*3-7,10,14,17,20H,8-9,11-13,15-16H2,1-2H3/t17-,20+;17-,20-/m01/s1
InChIKeyNJRRKNRBFWEKFN-IYYMADIASA-N
XLogP5.99
TPSA128.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (CID 159800232) is (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is COC[C@@H](CC(=O)Cc1cc2c(cn1)C(N1CCO[C@@H](C)C1)=NC2)c1ccccc1.COC[C@@H](CC(=O)Cc1cc2c(cn1)C(N1CCO[C@H](C)C1)=NC2)c1ccccc1.
What is the InChIKey of (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The InChIKey is NJRRKNRBFWEKFN-IYYMADIASA-N. The full InChI is InChI=1S/2C24H29N3O3/c2*1-17-15-27(8-9-30-17)24-23-14-25-21(10-19(23)13-26-24)12-22(28)11-20(16-29-2)18-6-4-3-5-7-18/h2*3-7,10,14,17,20H,8-9,11-13,15-16H2,1-2H3/t17-,20+;17-,20-/m01/s1.
What are the key properties of (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
(4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one has a molecular weight of 815.03 g/mol, XLogP of 5.99, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methoxy-1-[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-5-methoxy-1-[3-[(2R)-2-methylmorpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 159800232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).