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

C36H46N4O5 — CID 118681107

IUPAC(3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCO[C@H]1CN(c2nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C36H46N4O5/c1-4-44-33-22-40(19-13-31(33)35(41)42)36-37-16-10-32(38-36)30-7-5-6-24(2)34(30)45-23-27-9-8-26-11-17-39(18-12-29(26)25(27)3)28-14-20-43-21-15-28/h5-10,16,28,31,33H,4,11-15,17-23H2,1-3H3,(H,41,42)/t31-,33+/m1/s1
InChIKeyMMWPHPLAICMIRN-VTIYRKAUSA-N
MW614.79 g/mol
LogP5.24
Rot. Bonds9

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

(3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118681107) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID118681107
Molecular FormulaC36H46N4O5
Molecular Weight614.79 g/mol
Exact Mass614.35
IUPAC Name(3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCO[C@H]1CN(c2nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C36H46N4O5/c1-4-44-33-22-40(19-13-31(33)35(41)42)36-37-16-10-32(38-36)30-7-5-6-24(2)34(30)45-23-27-9-8-26-11-17-39(18-12-29(26)25(27)3)28-14-20-43-21-15-28/h5-10,16,28,31,33H,4,11-15,17-23H2,1-3H3,(H,41,42)/t31-,33+/m1/s1
InChIKeyMMWPHPLAICMIRN-VTIYRKAUSA-N
XLogP5.24
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 118681107) is (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCO[C@H]1CN(c2nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is MMWPHPLAICMIRN-VTIYRKAUSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-4-44-33-22-40(19-13-31(33)35(41)42)36-37-16-10-32(38-36)30-7-5-6-24(2)34(30)45-23-27-9-8-26-11-17-39(18-12-29(26)25(27)3)28-14-20-43-21-15-28/h5-10,16,28,31,33H,4,11-15,17-23H2,1-3H3,(H,41,42)/t31-,33+/m1/s1.
What are the key properties of (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
(3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 614.79 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118681107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).