(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C30H33N3O4 — CID 146350966

IUPAC(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CNC4)n2)CC2C[C@@]21C(=O)O
InChIInChI=1S/C30H33N3O4/c1-18-6-4-7-23(28(18)37-16-21-11-10-20-13-31-14-24(20)19(21)2)25-8-5-9-27(32-25)33-15-22-12-30(22,29(34)35)26(33)17-36-3/h4-11,22,26,31H,12-17H2,1-3H3,(H,34,35)/t22?,26-,30-/m1/s1
InChIKeyZSJNTJDGLOWDDK-DSNYNDKXSA-N
MW499.61 g/mol
LogP4.47
Rot. Bonds8

About (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 146350966) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID146350966
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CNC4)n2)CC2C[C@@]21C(=O)O
InChIInChI=1S/C30H33N3O4/c1-18-6-4-7-23(28(18)37-16-21-11-10-20-13-31-14-24(20)19(21)2)25-8-5-9-27(32-25)33-15-22-12-30(22,29(34)35)26(33)17-36-3/h4-11,22,26,31H,12-17H2,1-3H3,(H,34,35)/t22?,26-,30-/m1/s1
InChIKeyZSJNTJDGLOWDDK-DSNYNDKXSA-N
XLogP4.47
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 146350966) is (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CNC4)n2)CC2C[C@@]21C(=O)O.
What is the InChIKey of (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is ZSJNTJDGLOWDDK-DSNYNDKXSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-18-6-4-7-23(28(18)37-16-21-11-10-20-13-31-14-24(20)19(21)2)25-8-5-9-27(32-25)33-15-22-12-30(22,29(34)35)26(33)17-36-3/h4-11,22,26,31H,12-17H2,1-3H3,(H,34,35)/t22?,26-,30-/m1/s1.
What are the key properties of (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(4-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 146350966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).