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

C18H23N5O3 — CID 124912984

IUPAC(3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCc1cnc(N2CCC[C@@]3(C(=O)O)CN(Cc4cnco4)C[C@H]3C2)nc1
InChIInChI=1S/C18H23N5O3/c1-13-5-20-17(21-6-13)23-4-2-3-18(16(24)25)11-22(8-14(18)9-23)10-15-7-19-12-26-15/h5-7,12,14H,2-4,8-11H2,1H3,(H,24,25)/t14-,18+/m0/s1
InChIKeyVLEBNQMWOAQYBP-KBXCAEBGSA-N
MW357.41 g/mol
LogP1.58
Rot. Bonds4

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

(3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 124912984) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID124912984
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCc1cnc(N2CCC[C@@]3(C(=O)O)CN(Cc4cnco4)C[C@H]3C2)nc1
InChIInChI=1S/C18H23N5O3/c1-13-5-20-17(21-6-13)23-4-2-3-18(16(24)25)11-22(8-14(18)9-23)10-15-7-19-12-26-15/h5-7,12,14H,2-4,8-11H2,1H3,(H,24,25)/t14-,18+/m0/s1
InChIKeyVLEBNQMWOAQYBP-KBXCAEBGSA-N
XLogP1.58
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-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,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 124912984) is (3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is Cc1cnc(N2CCC[C@@]3(C(=O)O)CN(Cc4cnco4)C[C@H]3C2)nc1.
What is the InChIKey of (3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is VLEBNQMWOAQYBP-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-5-20-17(21-6-13)23-4-2-3-18(16(24)25)11-22(8-14(18)9-23)10-15-7-19-12-26-15/h5-7,12,14H,2-4,8-11H2,1H3,(H,24,25)/t14-,18+/m0/s1.
What are the key properties of (3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 124912984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).