(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C17H24N4O3 — CID 124521080

IUPAC(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESO=C(O)[C@]12CCCN([C@@H]3CCOC3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C17H24N4O3/c22-15(23)17-4-1-7-20(14-3-8-24-11-14)9-13(17)10-21(12-17)16-18-5-2-6-19-16/h2,5-6,13-14H,1,3-4,7-12H2,(H,22,23)/t13-,14+,17-/m0/s1
InChIKeyVRCKYWQPTQPJBV-VBQJREDUSA-N
MW332.40 g/mol
LogP0.87
Rot. Bonds3

About (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 124521080) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID124521080
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESO=C(O)[C@]12CCCN([C@@H]3CCOC3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C17H24N4O3/c22-15(23)17-4-1-7-20(14-3-8-24-11-14)9-13(17)10-21(12-17)16-18-5-2-6-19-16/h2,5-6,13-14H,1,3-4,7-12H2,(H,22,23)/t13-,14+,17-/m0/s1
InChIKeyVRCKYWQPTQPJBV-VBQJREDUSA-N
XLogP0.87
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid with MolForge

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Related Compounds

(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459761
8-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 97449517
[(3aS,8aR)-5-(cyclopropylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone
CID 97378921
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127022052
(3aS,8aS)-N-(cyclopropylmethyl)-2,5-di(pyrimidin-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 171673150
(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021434
(3aR,8aR)-5-acetyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386719
(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
CID 125218705
1-(oxolan-3-yl)piperidine-3-carboxylic acid
CID 63557363
(3aS,8aS)-5-(cyclohexanecarbonyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124805109
(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336353
(5R)-2-[(3S)-oxolan-3-yl]-7-pyridin-2-yl-2,7-diazaspiro[4.5]decane
CID 98777895

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 124521080) is (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is O=C(O)[C@]12CCCN([C@@H]3CCOC3)C[C@H]1CN(c1ncccn1)C2.
What is the InChIKey of (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is VRCKYWQPTQPJBV-VBQJREDUSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-15(23)17-4-1-7-20(14-3-8-24-11-14)9-13(17)10-21(12-17)16-18-5-2-6-19-16/h2,5-6,13-14H,1,3-4,7-12H2,(H,22,23)/t13-,14+,17-/m0/s1.
What are the key properties of (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 124521080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).