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

C31H36ClN3O5S — CID 118681152

IUPAC(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)[C@@H](C)CN(C3COC3)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C31H36ClN3O5S/c1-19-13-34(22-16-39-17-22)10-8-21-7-6-20(12-25(19)21)15-40-29-23(4-3-5-26(29)32)27-18-41-31(33-27)35-11-9-24(30(36)37)28(14-35)38-2/h3-7,12,18-19,22,24,28H,8-11,13-17H2,1-2H3,(H,36,37)/t19-,24+,28-/m0/s1
InChIKeyLLNBRFLBICSBIT-QHPDVLMOSA-N
MW598.17 g/mol
LogP5.33
Rot. Bonds8

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

(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (PubChem CID 118681152) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
PubChem CID118681152
Molecular FormulaC31H36ClN3O5S
Molecular Weight598.17 g/mol
Exact Mass597.21
IUPAC Name(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)[C@@H](C)CN(C3COC3)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C31H36ClN3O5S/c1-19-13-34(22-16-39-17-22)10-8-21-7-6-20(12-25(19)21)15-40-29-23(4-3-5-26(29)32)27-18-41-31(33-27)35-11-9-24(30(36)37)28(14-35)38-2/h3-7,12,18-19,22,24,28H,8-11,13-17H2,1-2H3,(H,36,37)/t19-,24+,28-/m0/s1
InChIKeyLLNBRFLBICSBIT-QHPDVLMOSA-N
XLogP5.33
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (CID 118681152) is (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is CO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)[C@@H](C)CN(C3COC3)CC4)cs2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The InChIKey is LLNBRFLBICSBIT-QHPDVLMOSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-19-13-34(22-16-39-17-22)10-8-21-7-6-20(12-25(19)21)15-40-29-23(4-3-5-26(29)32)27-18-41-31(33-27)35-11-9-24(30(36)37)28(14-35)38-2/h3-7,12,18-19,22,24,28H,8-11,13-17H2,1-2H3,(H,36,37)/t19-,24+,28-/m0/s1.
What are the key properties of (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
(3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid has a molecular weight of 598.17 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-[3-chloro-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 118681152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).