(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C32H39N3O5S — CID 118681118

IUPAC(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C32H39N3O5S/c1-20-5-4-6-26(28-19-41-32(33-28)35-14-11-27(31(36)37)29(15-35)38-3)30(20)40-16-23-8-7-22-9-12-34(24-17-39-18-24)13-10-25(22)21(23)2/h4-8,19,24,27,29H,9-18H2,1-3H3,(H,36,37)/t27-,29+/m1/s1
InChIKeyNZFRJTLFYPBRQK-PXJZQJOASA-N
MW577.75 g/mol
LogP4.73
Rot. Bonds8

About (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 118681118) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID118681118
Molecular FormulaC32H39N3O5S
Molecular Weight577.75 g/mol
Exact Mass577.26
IUPAC Name(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C32H39N3O5S/c1-20-5-4-6-26(28-19-41-32(33-28)35-14-11-27(31(36)37)29(15-35)38-3)30(20)40-16-23-8-7-22-9-12-34(24-17-39-18-24)13-10-25(22)21(23)2/h4-8,19,24,27,29H,9-18H2,1-3H3,(H,36,37)/t27-,29+/m1/s1
InChIKeyNZFRJTLFYPBRQK-PXJZQJOASA-N
XLogP4.73
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 118681118) is (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is CO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)cs2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is NZFRJTLFYPBRQK-PXJZQJOASA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-20-5-4-6-26(28-19-41-32(33-28)35-14-11-27(31(36)37)29(15-35)38-3)30(20)40-16-23-8-7-22-9-12-34(24-17-39-18-24)13-10-25(22)21(23)2/h4-8,19,24,27,29H,9-18H2,1-3H3,(H,36,37)/t27-,29+/m1/s1.
What are the key properties of (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 577.75 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118681118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).