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

C40H42N6O4 — CID 146612425

IUPAC1-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
SMILESCNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C40H42N6O4/c1-39(16-19-45(20-17-39)36(48)27-9-4-3-5-10-27)38(50)46(25-30-12-7-6-11-29(30)24-41-2)26-34(47)43-32-15-14-28-22-40(23-31(28)21-32)33-13-8-18-42-35(33)44-37(40)49/h3-15,18,21,41H,16-17,19-20,22-26H2,1-2H3,(H,43,47)(H,42,44,49)
InChIKeyIKTWRYVFMNMDRQ-UHFFFAOYSA-N
MW670.81 g/mol
LogP4.70
Rot. Bonds9

About 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

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 (PubChem CID 146612425) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID146612425
Molecular FormulaC40H42N6O4
Molecular Weight670.81 g/mol
Exact Mass670.33
IUPAC Name1-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
SMILESCNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C40H42N6O4/c1-39(16-19-45(20-17-39)36(48)27-9-4-3-5-10-27)38(50)46(25-30-12-7-6-11-29(30)24-41-2)26-34(47)43-32-15-14-28-22-40(23-31(28)21-32)33-13-8-18-42-35(33)44-37(40)49/h3-15,18,21,41H,16-17,19-20,22-26H2,1-2H3,(H,43,47)(H,42,44,49)
InChIKeyIKTWRYVFMNMDRQ-UHFFFAOYSA-N
XLogP4.70
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is IKTWRYVFMNMDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O4/c1-39(16-19-45(20-17-39)36(48)27-9-4-3-5-10-27)38(50)46(25-30-12-7-6-11-29(30)24-41-2)26-34(47)43-32-15-14-28-22-40(23-31(28)21-32)33-13-8-18-42-35(33)44-37(40)49/h3-15,18,21,41H,16-17,19-20,22-26H2,1-2H3,(H,43,47)(H,42,44,49).
What are the key properties of 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?
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 has a molecular weight of 670.81 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146612425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).