ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate

C37H44N6O5 — CID 146613535

IUPACethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CC)(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CC1
InChIInChI=1S/C37H44N6O5/c1-4-36(14-17-42(18-15-36)35(47)48-5-2)34(46)43(23-27-10-7-6-9-26(27)22-38-3)24-31(44)40-29-13-12-25-20-37(21-28(25)19-29)30-11-8-16-39-32(30)41-33(37)45/h6-13,16,19,38H,4-5,14-15,17-18,20-24H2,1-3H3,(H,40,44)(H,39,41,45)/t37-/m1/s1
InChIKeyOJNBOHDYDQWLDX-DIPNUNPCSA-N
MW652.80 g/mol
LogP4.41
Rot. Bonds10

About ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate

ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 146613535) has the molecular formula C37H44N6O5 and a molecular weight of 652.80 g/mol. Its IUPAC name is ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID146613535
Molecular FormulaC37H44N6O5
Molecular Weight652.80 g/mol
Exact Mass652.34
IUPAC Nameethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CC)(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CC1
InChIInChI=1S/C37H44N6O5/c1-4-36(14-17-42(18-15-36)35(47)48-5-2)34(46)43(23-27-10-7-6-9-26(27)22-38-3)24-31(44)40-29-13-12-25-20-37(21-28(25)19-29)30-11-8-16-39-32(30)41-33(37)45/h6-13,16,19,38H,4-5,14-15,17-18,20-24H2,1-3H3,(H,40,44)(H,39,41,45)/t37-/m1/s1
InChIKeyOJNBOHDYDQWLDX-DIPNUNPCSA-N
XLogP4.41
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.80
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate (CID 146613535) is ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CC)(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CC1.
What is the InChIKey of ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is OJNBOHDYDQWLDX-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H44N6O5/c1-4-36(14-17-42(18-15-36)35(47)48-5-2)34(46)43(23-27-10-7-6-9-26(27)22-38-3)24-31(44)40-29-13-12-25-20-37(21-28(25)19-29)30-11-8-16-39-32(30)41-33(37)45/h6-13,16,19,38H,4-5,14-15,17-18,20-24H2,1-3H3,(H,40,44)(H,39,41,45)/t37-/m1/s1.
What are the key properties of ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate?
ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 652.80 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 146613535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).