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

C20H27N5O — CID 155877153

IUPAC[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1cccnc1C(=O)N1C[C@H]2CCN(Cc3ccnn3C)CC[C@H]2C1
InChIInChI=1S/C20H27N5O/c1-15-4-3-8-21-19(15)20(26)25-12-16-6-10-24(11-7-17(16)13-25)14-18-5-9-22-23(18)2/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3/t16-,17+
InChIKeySVEUIAYISCBZMS-CALCHBBNSA-N
MW353.47 g/mol
LogP2.11
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]-(3-methyl-2-pyridinyl)methanone

[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 155877153) has the molecular formula C20H27N5O and a molecular weight of 353.47 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]-(3-methyl-2-pyridinyl)methanone.

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]-(3-methyl-2-pyridinyl)methanone
PubChem CID155877153
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
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]-(3-methyl-2-pyridinyl)methanone
SMILESCc1cccnc1C(=O)N1C[C@H]2CCN(Cc3ccnn3C)CC[C@H]2C1
InChIInChI=1S/C20H27N5O/c1-15-4-3-8-21-19(15)20(26)25-12-16-6-10-24(11-7-17(16)13-25)14-18-5-9-22-23(18)2/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3/t16-,17+
InChIKeySVEUIAYISCBZMS-CALCHBBNSA-N
XLogP2.11
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone 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]-(3-methyl-2-pyridinyl)methanone?
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]-(3-methyl-2-pyridinyl)methanone (CID 155877153) is [(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone.
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]-(3-methyl-2-pyridinyl)methanone?
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]-(3-methyl-2-pyridinyl)methanone is Cc1cccnc1C(=O)N1C[C@H]2CCN(Cc3ccnn3C)CC[C@H]2C1.
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]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is SVEUIAYISCBZMS-CALCHBBNSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-4-3-8-21-19(15)20(26)25-12-16-6-10-24(11-7-17(16)13-25)14-18-5-9-22-23(18)2/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3/t16-,17+.
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]-(3-methyl-2-pyridinyl)methanone?
[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 353.47 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 155877153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).