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

C18H26N4O3 — CID 127022967

IUPAC(3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCc1cnc(N2C[C@@H]3CN(C4CCOC4)CCC[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C18H26N4O3/c1-13-7-19-17(20-8-13)22-10-14-9-21(15-3-6-25-11-15)5-2-4-18(14,12-22)16(23)24/h7-8,14-15H,2-6,9-12H2,1H3,(H,23,24)/t14-,15?,18-/m0/s1
InChIKeyBQOPYKSAOQBOEP-RARQCXRASA-N
MW346.43 g/mol
LogP1.18
Rot. Bonds3

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

(3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 127022967) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID127022967
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCc1cnc(N2C[C@@H]3CN(C4CCOC4)CCC[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C18H26N4O3/c1-13-7-19-17(20-8-13)22-10-14-9-21(15-3-6-25-11-15)5-2-4-18(14,12-22)16(23)24/h7-8,14-15H,2-6,9-12H2,1H3,(H,23,24)/t14-,15?,18-/m0/s1
InChIKeyBQOPYKSAOQBOEP-RARQCXRASA-N
XLogP1.18
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-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-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 127022967) is (3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-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)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is Cc1cnc(N2C[C@@H]3CN(C4CCOC4)CCC[C@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is BQOPYKSAOQBOEP-RARQCXRASA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13-7-19-17(20-8-13)22-10-14-9-21(15-3-6-25-11-15)5-2-4-18(14,12-22)16(23)24/h7-8,14-15H,2-6,9-12H2,1H3,(H,23,24)/t14-,15?,18-/m0/s1.
What are the key properties of (3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-2-(5-methylpyrimidin-2-yl)-5-(oxolan-3-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 127022967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).