[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone

C18H24N6O — CID 155877038

IUPAC[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone
SMILESCn1nccc1CN1CC[C@@H]2CN(C(=O)c3cncnc3)C[C@@H]2CC1
InChIInChI=1S/C18H24N6O/c1-22-17(2-5-21-22)12-23-6-3-14-10-24(11-15(14)4-7-23)18(25)16-8-19-13-20-9-16/h2,5,8-9,13-15H,3-4,6-7,10-12H2,1H3/t14-,15+
InChIKeyGCEDLFCBOKVSQP-GASCZTMLSA-N
MW340.43 g/mol
LogP1.19
Rot. Bonds3

About [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone

[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone (PubChem CID 155877038) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone
PubChem CID155877038
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone
SMILESCn1nccc1CN1CC[C@@H]2CN(C(=O)c3cncnc3)C[C@@H]2CC1
InChIInChI=1S/C18H24N6O/c1-22-17(2-5-21-22)12-23-6-3-14-10-24(11-15(14)4-7-23)18(25)16-8-19-13-20-9-16/h2,5,8-9,13-15H,3-4,6-7,10-12H2,1H3/t14-,15+
InChIKeyGCEDLFCBOKVSQP-GASCZTMLSA-N
XLogP1.19
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone (CID 155877038) is [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone is Cn1nccc1CN1CC[C@@H]2CN(C(=O)c3cncnc3)C[C@@H]2CC1.
What is the InChIKey of [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone?
The InChIKey is GCEDLFCBOKVSQP-GASCZTMLSA-N. The full InChI is InChI=1S/C18H24N6O/c1-22-17(2-5-21-22)12-23-6-3-14-10-24(11-15(14)4-7-23)18(25)16-8-19-13-20-9-16/h2,5,8-9,13-15H,3-4,6-7,10-12H2,1H3/t14-,15+.
What are the key properties of [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone?
[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone has a molecular weight of 340.43 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 155877038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).