(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C18H22N4O2S — CID 70728579

IUPAC(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(Cc3cnc(-c4cccs4)nc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H22N4O2S/c1-21-5-4-14-10-22(12-18(14,11-21)17(23)24)9-13-7-19-16(20-8-13)15-3-2-6-25-15/h2-3,6-8,14H,4-5,9-12H2,1H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyXZBMYSIWMVDSCS-KSSFIOAISA-N
MW358.47 g/mol
LogP2.04
Rot. Bonds4

About (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70728579) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70728579
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(Cc3cnc(-c4cccs4)nc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H22N4O2S/c1-21-5-4-14-10-22(12-18(14,11-21)17(23)24)9-13-7-19-16(20-8-13)15-3-2-6-25-15/h2-3,6-8,14H,4-5,9-12H2,1H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyXZBMYSIWMVDSCS-KSSFIOAISA-N
XLogP2.04
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133120595
(2S)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid
CID 95894538
(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 72888147
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 134700571
5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
CID 99936698
3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77082111
(2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate
CID 157287770
4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
CID 77096663
(3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70756843
2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
CID 166316518
1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone
CID 77087896
(3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133117039

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70728579) is (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(Cc3cnc(-c4cccs4)nc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is XZBMYSIWMVDSCS-KSSFIOAISA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-21-5-4-14-10-22(12-18(14,11-21)17(23)24)9-13-7-19-16(20-8-13)15-3-2-6-25-15/h2-3,6-8,14H,4-5,9-12H2,1H3,(H,23,24)/t14-,18-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 358.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70728579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).