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

C37H50N4O4 — CID 118687131

IUPAC(3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCC(CC)N1CCc2ccc(COc3c(C)cccc3-c3ccnc(N4CC[C@@H](C(=O)O)[C@@H](OCC)C4)n3)c(C)c2CC1
InChIInChI=1S/C37H50N4O4/c1-6-10-29(7-2)40-20-16-27-13-14-28(26(5)30(27)17-21-40)24-45-35-25(4)11-9-12-31(35)33-15-19-38-37(39-33)41-22-18-32(36(42)43)34(23-41)44-8-3/h9,11-15,19,29,32,34H,6-8,10,16-18,20-24H2,1-5H3,(H,42,43)/t29?,32-,34+/m1/s1
InChIKeyYQLNRRCUAVCHBM-TXIRIPORSA-N
MW614.83 g/mol
LogP6.63
Rot. Bonds12

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

(3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118687131) has the molecular formula C37H50N4O4 and a molecular weight of 614.83 g/mol. Its IUPAC name is (3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID118687131
Molecular FormulaC37H50N4O4
Molecular Weight614.83 g/mol
Exact Mass614.38
IUPAC Name(3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCC(CC)N1CCc2ccc(COc3c(C)cccc3-c3ccnc(N4CC[C@@H](C(=O)O)[C@@H](OCC)C4)n3)c(C)c2CC1
InChIInChI=1S/C37H50N4O4/c1-6-10-29(7-2)40-20-16-27-13-14-28(26(5)30(27)17-21-40)24-45-35-25(4)11-9-12-31(35)33-15-19-38-37(39-33)41-22-18-32(36(42)43)34(23-41)44-8-3/h9,11-15,19,29,32,34H,6-8,10,16-18,20-24H2,1-5H3,(H,42,43)/t29?,32-,34+/m1/s1
InChIKeyYQLNRRCUAVCHBM-TXIRIPORSA-N
XLogP6.63
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]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-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 118687131) is (3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCCC(CC)N1CCc2ccc(COc3c(C)cccc3-c3ccnc(N4CC[C@@H](C(=O)O)[C@@H](OCC)C4)n3)c(C)c2CC1.
What is the InChIKey of (3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is YQLNRRCUAVCHBM-TXIRIPORSA-N. The full InChI is InChI=1S/C37H50N4O4/c1-6-10-29(7-2)40-20-16-27-13-14-28(26(5)30(27)17-21-40)24-45-35-25(4)11-9-12-31(35)33-15-19-38-37(39-33)41-22-18-32(36(42)43)34(23-41)44-8-3/h9,11-15,19,29,32,34H,6-8,10,16-18,20-24H2,1-5H3,(H,42,43)/t29?,32-,34+/m1/s1.
What are the key properties of (3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
(3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 614.83 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethoxy-1-[4-[2-[(3-hexan-3-yl-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118687131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).