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

C18H22N4O2S — CID 97459745

IUPAC(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESO=C(O)[C@]12CCCN(Cc3ccsc3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H22N4O2S/c23-16(24)18-4-1-7-21(9-14-3-8-25-12-14)10-15(18)11-22(13-18)17-19-5-2-6-20-17/h2-3,5-6,8,12,15H,1,4,7,9-11,13H2,(H,23,24)/t15-,18-/m0/s1
InChIKeyAAYMQILWPOZVFZ-YJBOKZPZSA-N
MW358.47 g/mol
LogP2.34
Rot. Bonds4

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

(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97459745) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97459745
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESO=C(O)[C@]12CCCN(Cc3ccsc3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H22N4O2S/c23-16(24)18-4-1-7-21(9-14-3-8-25-12-14)10-15(18)11-22(13-18)17-19-5-2-6-20-17/h2-3,5-6,8,12,15H,1,4,7,9-11,13H2,(H,23,24)/t15-,18-/m0/s1
InChIKeyAAYMQILWPOZVFZ-YJBOKZPZSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97459745) is (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is O=C(O)[C@]12CCCN(Cc3ccsc3)C[C@H]1CN(c1ncccn1)C2.
What is the InChIKey of (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is AAYMQILWPOZVFZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-16(24)18-4-1-7-21(9-14-3-8-25-12-14)10-15(18)11-22(13-18)17-19-5-2-6-20-17/h2-3,5-6,8,12,15H,1,4,7,9-11,13H2,(H,23,24)/t15-,18-/m0/s1.
What are the key properties of (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 358.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 97459745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).