N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C22H26N6O2 — CID 118621333

IUPACN-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(Cc1ncccn1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1
InChIInChI=1S/C22H26N6O2/c29-20(10-19-24-5-1-6-25-19)27-8-3-22(4-9-27)11-18(22)13-26-21(30)28-14-16-2-7-23-12-17(16)15-28/h1-2,5-7,12,18H,3-4,8-11,13-15H2,(H,26,30)
InChIKeyWLKLXDXURPSKMP-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.77
Rot. Bonds4

About N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 118621333) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID118621333
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(Cc1ncccn1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1
InChIInChI=1S/C22H26N6O2/c29-20(10-19-24-5-1-6-25-19)27-8-3-22(4-9-27)11-18(22)13-26-21(30)28-14-16-2-7-23-12-17(16)15-28/h1-2,5-7,12,18H,3-4,8-11,13-15H2,(H,26,30)
InChIKeyWLKLXDXURPSKMP-UHFFFAOYSA-N
XLogP1.77
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 118621333) is N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(Cc1ncccn1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1.
What is the InChIKey of N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is WLKLXDXURPSKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c29-20(10-19-24-5-1-6-25-19)27-8-3-22(4-9-27)11-18(22)13-26-21(30)28-14-16-2-7-23-12-17(16)15-28/h1-2,5-7,12,18H,3-4,8-11,13-15H2,(H,26,30).
What are the key properties of N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 118621333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).