1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide

C36H42N6O4 — CID 146612707

IUPAC1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCNCc1ccccc1CN(CC(=O)Nc1cc2c(cc1C)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(C(C)=O)CC1
InChIInChI=1S/C36H42N6O4/c1-23-16-27-18-36(29-10-7-13-38-32(29)40-33(36)45)19-28(27)17-30(23)39-31(44)22-42(21-26-9-6-5-8-25(26)20-37-4)34(46)35(3)11-14-41(15-12-35)24(2)43/h5-10,13,16-17,37H,11-12,14-15,18-22H2,1-4H3,(H,39,44)(H,38,40,45)
InChIKeyYHIIBNIIBYORFI-UHFFFAOYSA-N
MW622.77 g/mol
LogP3.71
Rot. Bonds8

About 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide

1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 146612707) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
PubChem CID146612707
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC Name1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCNCc1ccccc1CN(CC(=O)Nc1cc2c(cc1C)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(C(C)=O)CC1
InChIInChI=1S/C36H42N6O4/c1-23-16-27-18-36(29-10-7-13-38-32(29)40-33(36)45)19-28(27)17-30(23)39-31(44)22-42(21-26-9-6-5-8-25(26)20-37-4)34(46)35(3)11-14-41(15-12-35)24(2)43/h5-10,13,16-17,37H,11-12,14-15,18-22H2,1-4H3,(H,39,44)(H,38,40,45)
InChIKeyYHIIBNIIBYORFI-UHFFFAOYSA-N
XLogP3.71
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.77
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]piperidine-4-carboxamide
CID 146571956
1-acetyl-3-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide
CID 146571921
4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 146612610
1-N,4-dimethyl-4-N-[[2-(methylaminomethyl)phenyl]methyl]-4-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]piperidine-1,4-dicarboxamide
CID 167337134
1-benzoyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]piperidine-4-carboxamide
CID 146612425
1-(2-cyclopropylacetyl)-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide
CID 146612591
4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-phenylpiperidine-4-carboxamide
CID 146612622
4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide
CID 150519587
1-acetyl-4-methoxy-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide
CID 146612905
methyl 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 146612930
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
4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide
CID 146612453

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide (CID 146612707) is 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide is CNCc1ccccc1CN(CC(=O)Nc1cc2c(cc1C)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is YHIIBNIIBYORFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-23-16-27-18-36(29-10-7-13-38-32(29)40-33(36)45)19-28(27)17-30(23)39-31(44)22-42(21-26-9-6-5-8-25(26)20-37-4)34(46)35(3)11-14-41(15-12-35)24(2)43/h5-10,13,16-17,37H,11-12,14-15,18-22H2,1-4H3,(H,39,44)(H,38,40,45).
What are the key properties of 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide?
1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 622.77 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-[(6-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 146612707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).