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

C22H26N2O4 — CID 153194572

IUPAC(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESCOCc1nc(CC(=O)C[C@H](COC)c2ccccc2)cc2c1C(OC)=NC2
InChIInChI=1S/C22H26N2O4/c1-26-13-17(15-7-5-4-6-8-15)10-19(25)11-18-9-16-12-23-22(28-3)21(16)20(24-18)14-27-2/h4-9,17H,10-14H2,1-3H3/t17-/m1/s1
InChIKeyWISHMOKQLXVAQL-QGZVFWFLSA-N
MW382.46 g/mol
LogP3.07
Rot. Bonds9

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

(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (PubChem CID 153194572) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
PubChem CID153194572
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESCOCc1nc(CC(=O)C[C@H](COC)c2ccccc2)cc2c1C(OC)=NC2
InChIInChI=1S/C22H26N2O4/c1-26-13-17(15-7-5-4-6-8-15)10-19(25)11-18-9-16-12-23-22(28-3)21(16)20(24-18)14-27-2/h4-9,17H,10-14H2,1-3H3/t17-/m1/s1
InChIKeyWISHMOKQLXVAQL-QGZVFWFLSA-N
XLogP3.07
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one
CID 149499510
(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328
(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
CID 160718753
(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 162027089
(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 153206230
(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one
CID 160650270
(4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 158050820
2-[3-methoxy-4-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 161137251
N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 158823369
(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (CID 153194572) is (4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is COCc1nc(CC(=O)C[C@H](COC)c2ccccc2)cc2c1C(OC)=NC2.
What is the InChIKey of (4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The InChIKey is WISHMOKQLXVAQL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-26-13-17(15-7-5-4-6-8-15)10-19(25)11-18-9-16-12-23-22(28-3)21(16)20(24-18)14-27-2/h4-9,17H,10-14H2,1-3H3/t17-/m1/s1.
What are the key properties of (4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one has a molecular weight of 382.46 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 153194572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).