(5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine

C21H26N6 — CID 95858388

IUPAC(5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine
SMILESCc1cccc(CN2CCCC[C@H]3CN(c4ncnc5nc[nH]c45)C[C@H]32)c1
InChIInChI=1S/C21H26N6/c1-15-5-4-6-16(9-15)10-26-8-3-2-7-17-11-27(12-18(17)26)21-19-20(23-13-22-19)24-14-25-21/h4-6,9,13-14,17-18H,2-3,7-8,10-12H2,1H3,(H,22,23,24,25)/t17-,18+/m0/s1
InChIKeyFNVOTESIAURNHP-ZWKOTPCHSA-N
MW362.48 g/mol
LogP3.15
Rot. Bonds3

About (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine

(5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine (PubChem CID 95858388) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine.

Molecular Properties

Compound Name(5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine
PubChem CID95858388
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name(5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine
SMILESCc1cccc(CN2CCCC[C@H]3CN(c4ncnc5nc[nH]c45)C[C@H]32)c1
InChIInChI=1S/C21H26N6/c1-15-5-4-6-16(9-15)10-26-8-3-2-7-17-11-27(12-18(17)26)21-19-20(23-13-22-19)24-14-25-21/h4-6,9,13-14,17-18H,2-3,7-8,10-12H2,1H3,(H,22,23,24,25)/t17-,18+/m0/s1
InChIKeyFNVOTESIAURNHP-ZWKOTPCHSA-N
XLogP3.15
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine with MolForge

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Related Compounds

6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
CID 163350823
6-[1-[(3-methylphenyl)methyl]piperidin-2-yl]-1H-benzimidazole
CID 151217647
6-(2-methylpiperidin-1-yl)-7H-purine
CID 131955162
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
[1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
CID 62061504
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine
CID 62314113
6-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-7H-purine
CID 108774131
6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine
CID 167781309
3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11617970
1-[1-(7H-purin-6-yl)pyrrolidin-3-yl]ethanamine
CID 103976832
(3R)-N-(3-fluorophenyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40921094
8-methoxynaphthalen-2-ol;6-pyrrolidin-1-yl-7H-purine
CID 143922929

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine?
The IUPAC name of (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine (CID 95858388) is (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine.
What is the SMILES notation for (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine?
The canonical SMILES for (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine is Cc1cccc(CN2CCCC[C@H]3CN(c4ncnc5nc[nH]c45)C[C@H]32)c1.
What is the InChIKey of (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine?
The InChIKey is FNVOTESIAURNHP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26N6/c1-15-5-4-6-16(9-15)10-26-8-3-2-7-17-11-27(12-18(17)26)21-19-20(23-13-22-19)24-14-25-21/h4-6,9,13-14,17-18H,2-3,7-8,10-12H2,1H3,(H,22,23,24,25)/t17-,18+/m0/s1.
What are the key properties of (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine?
(5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine has a molecular weight of 362.48 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine is sourced from PubChem (CID 95858388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).