[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride

C21H33Cl2N3O2 — CID 120800295

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)C2)O1
InChIInChI=1S/C21H31N3O2.2ClH/c22-13-18-7-8-19(26-18)20(25)24-12-10-21(16-24)9-4-11-23(15-21)14-17-5-2-1-3-6-17;;/h1-3,5-6,18-19H,4,7-16,22H2;2*1H/t18-,19+,21?;;/m1../s1
InChIKeyXKZHIWGVJDFTNG-FKYZQBJNSA-N
MW430.42 g/mol
LogP2.85
Rot. Bonds4

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride (PubChem CID 120800295) has the molecular formula C21H33Cl2N3O2 and a molecular weight of 430.42 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride
PubChem CID120800295
Molecular FormulaC21H33Cl2N3O2
Molecular Weight430.42 g/mol
Exact Mass429.19
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)C2)O1
InChIInChI=1S/C21H31N3O2.2ClH/c22-13-18-7-8-19(26-18)20(25)24-12-10-21(16-24)9-4-11-23(15-21)14-17-5-2-1-3-6-17;;/h1-3,5-6,18-19H,4,7-16,22H2;2*1H/t18-,19+,21?;;/m1../s1
InChIKeyXKZHIWGVJDFTNG-FKYZQBJNSA-N
XLogP2.85
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-azaspiro[4.5]decan-2-yl)methanone
CID 120795064
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120795669
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-benzyl-3,3-dimethylpiperazin-1-yl)methanone
CID 120800062
[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(4-hydroxycyclohexyl)methanone
CID 98287421
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-spiro[2.3]hexan-5-ylmethanone
CID 138035435
5-(9-benzyl-2,9-diazaspiro[4.5]decane-2-carbonyl)pyridine-3-carboxylic acid
CID 166254868
[(3S,5S)-9-benzyl-2-oxa-9-azaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 98778276
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 120790290
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120791287
4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-benzyl-N-methylpiperazine-1-carboxamide;hydrochloride
CID 120788633
cyclohexyl-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45238198
9-benzyl-N-cyclopropyl-N'-methyl-2,9-diazaspiro[4.5]decane-2-carboximidamide
CID 119143302

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride (CID 120800295) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)C2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride?
The InChIKey is XKZHIWGVJDFTNG-FKYZQBJNSA-N. The full InChI is InChI=1S/C21H31N3O2.2ClH/c22-13-18-7-8-19(26-18)20(25)24-12-10-21(16-24)9-4-11-23(15-21)14-17-5-2-1-3-6-17;;/h1-3,5-6,18-19H,4,7-16,22H2;2*1H/t18-,19+,21?;;/m1../s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride has a molecular weight of 430.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 120800295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).