(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C35H41N3O5 — CID 118680904

IUPAC(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C35H41N3O5/c1-22-6-4-7-29(30-8-5-9-32(36-30)38-17-26-16-35(26,34(39)40)31(38)21-41-3)33(22)43-18-25-11-10-24-12-14-37(27-19-42-20-27)15-13-28(24)23(25)2/h4-11,26-27,31H,12-21H2,1-3H3,(H,39,40)/t26-,31+,35+/m0/s1
InChIKeyQJSTUZKXNQRXFP-XRCYRVQWSA-N
MW583.73 g/mol
LogP4.67
Rot. Bonds9

About (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-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-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118680904) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-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-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID118680904
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C35H41N3O5/c1-22-6-4-7-29(30-8-5-9-32(36-30)38-17-26-16-35(26,34(39)40)31(38)21-41-3)33(22)43-18-25-11-10-24-12-14-37(27-19-42-20-27)15-13-28(24)23(25)2/h4-11,26-27,31H,12-21H2,1-3H3,(H,39,40)/t26-,31+,35+/m0/s1
InChIKeyQJSTUZKXNQRXFP-XRCYRVQWSA-N
XLogP4.67
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-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-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-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-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118680904) is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-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-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-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-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)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-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is QJSTUZKXNQRXFP-XRCYRVQWSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-22-6-4-7-29(30-8-5-9-32(36-30)38-17-26-16-35(26,34(39)40)31(38)21-41-3)33(22)43-18-25-11-10-24-12-14-37(27-19-42-20-27)15-13-28(24)23(25)2/h4-11,26-27,31H,12-21H2,1-3H3,(H,39,40)/t26-,31+,35+/m0/s1.
What are the key properties of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-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-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 583.73 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118680904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).