8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride

C26H37ClN2O3 — CID 18646950

IUPAC8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCOc1cccc2c1[C@@H]1CN(CCCCN3C(=O)CC4(CCCC4)CC3=O)C[C@H]1CC2.Cl
InChIInChI=1S/C26H36N2O3.ClH/c1-31-22-8-6-7-19-9-10-20-17-27(18-21(20)25(19)22)13-4-5-14-28-23(29)15-26(16-24(28)30)11-2-3-12-26;/h6-8,20-21H,2-5,9-18H2,1H3;1H/t20-,21-;/m1./s1
InChIKeyHYHFUALRDKOIND-MUCZFFFMSA-N
MW461.05 g/mol
LogP4.57
Rot. Bonds6

About 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride

8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (PubChem CID 18646950) has the molecular formula C26H37ClN2O3 and a molecular weight of 461.05 g/mol. Its IUPAC name is 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.

Molecular Properties

Compound Name8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
PubChem CID18646950
Molecular FormulaC26H37ClN2O3
Molecular Weight461.05 g/mol
Exact Mass460.25
IUPAC Name8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCOc1cccc2c1[C@@H]1CN(CCCCN3C(=O)CC4(CCCC4)CC3=O)C[C@H]1CC2.Cl
InChIInChI=1S/C26H36N2O3.ClH/c1-31-22-8-6-7-19-9-10-20-17-27(18-21(20)25(19)22)13-4-5-14-28-23(29)15-26(16-24(28)30)11-2-3-12-26;/h6-8,20-21H,2-5,9-18H2,1H3;1H/t20-,21-;/m1./s1
InChIKeyHYHFUALRDKOIND-MUCZFFFMSA-N
XLogP4.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.05
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The IUPAC name of 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (CID 18646950) is 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.
What is the SMILES notation for 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The canonical SMILES for 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is COc1cccc2c1[C@@H]1CN(CCCCN3C(=O)CC4(CCCC4)CC3=O)C[C@H]1CC2.Cl.
What is the InChIKey of 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The InChIKey is HYHFUALRDKOIND-MUCZFFFMSA-N. The full InChI is InChI=1S/C26H36N2O3.ClH/c1-31-22-8-6-7-19-9-10-20-17-27(18-21(20)25(19)22)13-4-5-14-28-23(29)15-26(16-24(28)30)11-2-3-12-26;/h6-8,20-21H,2-5,9-18H2,1H3;1H/t20-,21-;/m1./s1.
What are the key properties of 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride has a molecular weight of 461.05 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is sourced from PubChem (CID 18646950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).