tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate

C35H46N4O4 — CID 118681735

IUPACtert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCO[C@H]1CN(c2nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNCC4)n2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C35H46N4O4/c1-7-41-31-21-39(20-16-29(31)33(40)43-35(4,5)6)34-37-19-15-30(38-34)28-10-8-9-23(2)32(28)42-22-26-12-11-25-13-17-36-18-14-27(25)24(26)3/h8-12,15,19,29,31,36H,7,13-14,16-18,20-22H2,1-6H3/t29-,31+/m1/s1
InChIKeyZYISCVXPYMEFLQ-VEEOACQBSA-N
MW586.78 g/mol
LogP5.60
Rot. Bonds8

About tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate

tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 118681735) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID118681735
Molecular FormulaC35H46N4O4
Molecular Weight586.78 g/mol
Exact Mass586.35
IUPAC Nametert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCO[C@H]1CN(c2nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNCC4)n2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C35H46N4O4/c1-7-41-31-21-39(20-16-29(31)33(40)43-35(4,5)6)34-37-19-15-30(38-34)28-10-8-9-23(2)32(28)42-22-26-12-11-25-13-17-36-18-14-27(25)24(26)3/h8-12,15,19,29,31,36H,7,13-14,16-18,20-22H2,1-6H3/t29-,31+/m1/s1
InChIKeyZYISCVXPYMEFLQ-VEEOACQBSA-N
XLogP5.60
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate (CID 118681735) is tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate is CCO[C@H]1CN(c2nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNCC4)n2)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is ZYISCVXPYMEFLQ-VEEOACQBSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-7-41-31-21-39(20-16-29(31)33(40)43-35(4,5)6)34-37-19-15-30(38-34)28-10-8-9-23(2)32(28)42-22-26-12-11-25-13-17-36-18-14-27(25)24(26)3/h8-12,15,19,29,31,36H,7,13-14,16-18,20-22H2,1-6H3/t29-,31+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate?
tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 586.78 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118681735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).