(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide

C20H25N5O — CID 125231546

IUPAC(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
SMILESCNC(=O)[C@@]12CCCN(c3ncccn3)[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H25N5O/c1-21-18(26)20-9-5-12-25(19-22-10-6-11-23-19)17(20)14-24(15-20)13-16-7-3-2-4-8-16/h2-4,6-8,10-11,17H,5,9,12-15H2,1H3,(H,21,26)/t17-,20+/m0/s1
InChIKeyVQZRGJUTVIATNR-FXAWDEMLSA-N
MW351.45 g/mol
LogP1.69
Rot. Bonds4

About (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide

(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide (PubChem CID 125231546) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide.

Molecular Properties

Compound Name(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
PubChem CID125231546
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
SMILESCNC(=O)[C@@]12CCCN(c3ncccn3)[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H25N5O/c1-21-18(26)20-9-5-12-25(19-22-10-6-11-23-19)17(20)14-24(15-20)13-16-7-3-2-4-8-16/h2-4,6-8,10-11,17H,5,9,12-15H2,1H3,(H,21,26)/t17-,20+/m0/s1
InChIKeyVQZRGJUTVIATNR-FXAWDEMLSA-N
XLogP1.69
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide with MolForge

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Related Compounds

(4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 171697157
(4aR,7aS)-6-(cyclopropylmethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 155851412
(4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 124807369
(4aR,7aS)-N,N-dimethyl-6-[(2-methylphenyl)methyl]-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 155834400
(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide
CID 95826161
(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579735
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689
(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579755
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
CID 155881482
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
The IUPAC name of (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide (CID 125231546) is (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide.
What is the SMILES notation for (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
The canonical SMILES for (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide is CNC(=O)[C@@]12CCCN(c3ncccn3)[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
The InChIKey is VQZRGJUTVIATNR-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H25N5O/c1-21-18(26)20-9-5-12-25(19-22-10-6-11-23-19)17(20)14-24(15-20)13-16-7-3-2-4-8-16/h2-4,6-8,10-11,17H,5,9,12-15H2,1H3,(H,21,26)/t17-,20+/m0/s1.
What are the key properties of (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide is sourced from PubChem (CID 125231546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).