(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C34H40N4O5 — CID 118681151

IUPAC(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(n3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C34H40N4O5/c1-22-5-3-6-27(29-7-4-8-31(36-29)38-19-24-17-34(24,33(39)40)30(38)21-41-2)32(22)43-20-25-10-9-23-18-37(14-11-28(23)35-25)26-12-15-42-16-13-26/h3-10,24,26,30H,11-21H2,1-2H3,(H,39,40)/t24-,30+,34+/m0/s1
InChIKeyHOBSZUDIESQFAM-TUDCREIJSA-N
MW584.72 g/mol
LogP4.49
Rot. Bonds9

About (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118681151) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID118681151
Molecular FormulaC34H40N4O5
Molecular Weight584.72 g/mol
Exact Mass584.30
IUPAC Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(n3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C34H40N4O5/c1-22-5-3-6-27(29-7-4-8-31(36-29)38-19-24-17-34(24,33(39)40)30(38)21-41-2)32(22)43-20-25-10-9-23-18-37(14-11-28(23)35-25)26-12-15-42-16-13-26/h3-10,24,26,30H,11-21H2,1-2H3,(H,39,40)/t24-,30+,34+/m0/s1
InChIKeyHOBSZUDIESQFAM-TUDCREIJSA-N
XLogP4.49
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-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,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118681151) is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(n3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is HOBSZUDIESQFAM-TUDCREIJSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-22-5-3-6-27(29-7-4-8-31(36-29)38-19-24-17-34(24,33(39)40)30(38)21-41-2)32(22)43-20-25-10-9-23-18-37(14-11-28(23)35-25)26-12-15-42-16-13-26/h3-10,24,26,30H,11-21H2,1-2H3,(H,39,40)/t24-,30+,34+/m0/s1.
What are the key properties of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 584.72 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118681151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).