[(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone

C24H34N6O — CID 92553350

IUPAC[(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(C)n2ncc(CN3CC=CC[C@@]4(C(=O)N5CCN(C)CC5)CCC[C@@H]34)c2n1
InChIInChI=1S/C24H34N6O/c1-18-15-19(2)30-22(26-18)20(16-25-30)17-29-10-5-4-8-24(9-6-7-21(24)29)23(31)28-13-11-27(3)12-14-28/h4-5,15-16,21H,6-14,17H2,1-3H3/t21-,24-/m1/s1
InChIKeyJGWRIBNLBVEJIZ-ZJSXRUAMSA-N
MW422.58 g/mol
LogP2.42
Rot. Bonds3

About [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone

[(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 92553350) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID92553350
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name[(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(C)n2ncc(CN3CC=CC[C@@]4(C(=O)N5CCN(C)CC5)CCC[C@@H]34)c2n1
InChIInChI=1S/C24H34N6O/c1-18-15-19(2)30-22(26-18)20(16-25-30)17-29-10-5-4-8-24(9-6-7-21(24)29)23(31)28-13-11-27(3)12-14-28/h4-5,15-16,21H,6-14,17H2,1-3H3/t21-,24-/m1/s1
InChIKeyJGWRIBNLBVEJIZ-ZJSXRUAMSA-N
XLogP2.42
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone (CID 92553350) is [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(C)n2ncc(CN3CC=CC[C@@]4(C(=O)N5CCN(C)CC5)CCC[C@@H]34)c2n1.
What is the InChIKey of [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JGWRIBNLBVEJIZ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H34N6O/c1-18-15-19(2)30-22(26-18)20(16-25-30)17-29-10-5-4-8-24(9-6-7-21(24)29)23(31)28-13-11-27(3)12-14-28/h4-5,15-16,21H,6-14,17H2,1-3H3/t21-,24-/m1/s1.
What are the key properties of [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone?
[(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 422.58 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aR)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepin-5a-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 92553350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).