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

C38H44N6O4 — CID 146612591

IUPAC1-(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
SMILESCNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(C(=O)CC2CC2)CC1
InChIInChI=1S/C38H44N6O4/c1-37(13-16-43(17-14-37)33(46)18-25-9-10-25)36(48)44(23-28-7-4-3-6-27(28)22-39-2)24-32(45)41-30-12-11-26-20-38(21-29(26)19-30)31-8-5-15-40-34(31)42-35(38)47/h3-8,11-12,15,19,25,39H,9-10,13-14,16-18,20-24H2,1-2H3,(H,41,45)(H,40,42,47)/t38-/m1/s1
InChIKeyYSYCNFJDTTYCJL-KXQOOQHDSA-N
MW648.81 g/mol
LogP4.19
Rot. Bonds10

About 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

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 (PubChem CID 146612591) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID146612591
Molecular FormulaC38H44N6O4
Molecular Weight648.81 g/mol
Exact Mass648.34
IUPAC Name1-(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
SMILESCNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(C(=O)CC2CC2)CC1
InChIInChI=1S/C38H44N6O4/c1-37(13-16-43(17-14-37)33(46)18-25-9-10-25)36(48)44(23-28-7-4-3-6-27(28)22-39-2)24-32(45)41-30-12-11-26-20-38(21-29(26)19-30)31-8-5-15-40-34(31)42-35(38)47/h3-8,11-12,15,19,25,39H,9-10,13-14,16-18,20-24H2,1-2H3,(H,41,45)(H,40,42,47)/t38-/m1/s1
InChIKeyYSYCNFJDTTYCJL-KXQOOQHDSA-N
XLogP4.19
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.81
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(C(=O)CC2CC2)CC1.
What is the InChIKey of 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?
The InChIKey is YSYCNFJDTTYCJL-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-37(13-16-43(17-14-37)33(46)18-25-9-10-25)36(48)44(23-28-7-4-3-6-27(28)22-39-2)24-32(45)41-30-12-11-26-20-38(21-29(26)19-30)31-8-5-15-40-34(31)42-35(38)47/h3-8,11-12,15,19,25,39H,9-10,13-14,16-18,20-24H2,1-2H3,(H,41,45)(H,40,42,47)/t38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 648.81 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146612591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).