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

C39H42N6O3 — CID 146612622

IUPAC4-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
SMILESCNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(c2ccccc2)CC1
InChIInChI=1S/C39H42N6O3/c1-38(16-19-44(20-17-38)32-11-4-3-5-12-32)37(48)45(25-29-10-7-6-9-28(29)24-40-2)26-34(46)42-31-15-14-27-22-39(23-30(27)21-31)33-13-8-18-41-35(33)43-36(39)47/h3-15,18,21,40H,16-17,19-20,22-26H2,1-2H3,(H,42,46)(H,41,43,47)/t39-/m1/s1
InChIKeyTTXDYEOHIFNXFD-LDLOPFEMSA-N
MW642.80 g/mol
LogP5.06
Rot. Bonds9

About 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

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 (PubChem CID 146612622) has the molecular formula C39H42N6O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID146612622
Molecular FormulaC39H42N6O3
Molecular Weight642.80 g/mol
Exact Mass642.33
IUPAC Name4-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
SMILESCNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(c2ccccc2)CC1
InChIInChI=1S/C39H42N6O3/c1-38(16-19-44(20-17-38)32-11-4-3-5-12-32)37(48)45(25-29-10-7-6-9-28(29)24-40-2)26-34(46)42-31-15-14-27-22-39(23-30(27)21-31)33-13-8-18-41-35(33)43-36(39)47/h3-15,18,21,40H,16-17,19-20,22-26H2,1-2H3,(H,42,46)(H,41,43,47)/t39-/m1/s1
InChIKeyTTXDYEOHIFNXFD-LDLOPFEMSA-N
XLogP5.06
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is TTXDYEOHIFNXFD-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H42N6O3/c1-38(16-19-44(20-17-38)32-11-4-3-5-12-32)37(48)45(25-29-10-7-6-9-28(29)24-40-2)26-34(46)42-31-15-14-27-22-39(23-30(27)21-31)33-13-8-18-41-35(33)43-36(39)47/h3-15,18,21,40H,16-17,19-20,22-26H2,1-2H3,(H,42,46)(H,41,43,47)/t39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 642.80 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146612622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).