1-(2-aminoacetyl)-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

C34H39N7O4 — CID 135381914

IUPAC1-(2-aminoacetyl)-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)C1CCN(C(=O)CN)CC1
InChIInChI=1S/C34H39N7O4/c1-36-19-24-5-2-3-6-25(24)20-41(32(44)22-10-13-40(14-11-22)30(43)18-35)21-29(42)38-27-9-8-23-16-34(17-26(23)15-27)28-7-4-12-37-31(28)39-33(34)45/h2-9,12,15,22,36H,10-11,13-14,16-21,35H2,1H3,(H,38,42)(H,37,39,45)
InChIKeyDBWAGXODPVMCAI-UHFFFAOYSA-N
MW609.73 g/mol
LogP1.95
Rot. Bonds9

About 1-(2-aminoacetyl)-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-(2-aminoacetyl)-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 135381914) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-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-(2-aminoacetyl)-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 CID135381914
Molecular FormulaC34H39N7O4
Molecular Weight609.73 g/mol
Exact Mass609.31
IUPAC Name1-(2-aminoacetyl)-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)C1CCN(C(=O)CN)CC1
InChIInChI=1S/C34H39N7O4/c1-36-19-24-5-2-3-6-25(24)20-41(32(44)22-10-13-40(14-11-22)30(43)18-35)21-29(42)38-27-9-8-23-16-34(17-26(23)15-27)28-7-4-12-37-31(28)39-33(34)45/h2-9,12,15,22,36H,10-11,13-14,16-21,35H2,1H3,(H,38,42)(H,37,39,45)
InChIKeyDBWAGXODPVMCAI-UHFFFAOYSA-N
XLogP1.95
TPSA149.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium
CID 174276541
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]oxolane-3-carboxamide
CID 142473367
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-1-carboxamide
CID 142473371
1-N,1-N-dimethyl-4-N-[(2-methylphenyl)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 175335465
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
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
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
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
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
2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
CID 135381653
2-[(2-methoxyacetyl)-[[2-(methylaminomethyl)phenyl]methyl]amino]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
CID 142473667
(3S)-3-amino-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]bicyclo[2.1.1]hexane-1-carboxamide
CID 142473524

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-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-(2-aminoacetyl)-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 135381914) is 1-(2-aminoacetyl)-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-(2-aminoacetyl)-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-(2-aminoacetyl)-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)C1CCN(C(=O)CN)CC1.
What is the InChIKey of 1-(2-aminoacetyl)-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 DBWAGXODPVMCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-36-19-24-5-2-3-6-25(24)20-41(32(44)22-10-13-40(14-11-22)30(43)18-35)21-29(42)38-27-9-8-23-16-34(17-26(23)15-27)28-7-4-12-37-31(28)39-33(34)45/h2-9,12,15,22,36H,10-11,13-14,16-21,35H2,1H3,(H,38,42)(H,37,39,45).
What are the key properties of 1-(2-aminoacetyl)-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-(2-aminoacetyl)-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 609.73 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-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 135381914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).