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

C34H43N3O5S — CID 118681145

IUPAC(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-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(c3)[C@@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C34H43N3O5S/c1-22-5-4-6-27(30-21-43-34(35-30)37-14-10-28(33(38)39)31(19-37)40-3)32(22)42-20-24-7-8-25-9-13-36(18-23(2)29(25)17-24)26-11-15-41-16-12-26/h4-8,17,21,23,26,28,31H,9-16,18-20H2,1-3H3,(H,38,39)/t23-,28+,31-/m0/s1
InChIKeyCFCAUWPUUYIJHT-MWFUSFPTSA-N
MW605.80 g/mol
LogP5.76
Rot. Bonds8

About (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-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-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 118681145) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-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-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID118681145
Molecular FormulaC34H43N3O5S
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC Name(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-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(c3)[C@@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C34H43N3O5S/c1-22-5-4-6-27(30-21-43-34(35-30)37-14-10-28(33(38)39)31(19-37)40-3)32(22)42-20-24-7-8-25-9-13-36(18-23(2)29(25)17-24)26-11-15-41-16-12-26/h4-8,17,21,23,26,28,31H,9-16,18-20H2,1-3H3,(H,38,39)/t23-,28+,31-/m0/s1
InChIKeyCFCAUWPUUYIJHT-MWFUSFPTSA-N
XLogP5.76
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-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-[[(5R)-5-methyl-3-(oxan-4-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-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 118681145) is (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-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-[[(5R)-5-methyl-3-(oxan-4-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-[[(5R)-5-methyl-3-(oxan-4-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(c3)[C@@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CFCAUWPUUYIJHT-MWFUSFPTSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-22-5-4-6-27(30-21-43-34(35-30)37-14-10-28(33(38)39)31(19-37)40-3)32(22)42-20-24-7-8-25-9-13-36(18-23(2)29(25)17-24)26-11-15-41-16-12-26/h4-8,17,21,23,26,28,31H,9-16,18-20H2,1-3H3,(H,38,39)/t23-,28+,31-/m0/s1.
What are the key properties of (3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-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-[[(5R)-5-methyl-3-(oxan-4-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 605.80 g/mol, XLogP of 5.76, 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-[[(5R)-5-methyl-3-(oxan-4-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 118681145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).