8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride

C25H33ClN2O3 — CID 67855868

IUPAC8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCOC1c2ccccc2[C@H]2CN(CC=CCN3C(=O)CC4(CCCC4)CC3=O)C[C@@H]12.Cl
InChIInChI=1S/C25H32N2O3.ClH/c1-30-24-19-9-3-2-8-18(19)20-16-26(17-21(20)24)12-6-7-13-27-22(28)14-25(15-23(27)29)10-4-5-11-25;/h2-3,6-9,20-21,24H,4-5,10-17H2,1H3;1H/t20-,21-,24?;/m1./s1
InChIKeyFBRXBRODXPELBV-QEOYLPEKSA-N
MW445.00 g/mol
LogP4.09
Rot. Bonds5

About 8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride

8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (PubChem CID 67855868) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is 8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.

Molecular Properties

Compound Name8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
PubChem CID67855868
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCOC1c2ccccc2[C@H]2CN(CC=CCN3C(=O)CC4(CCCC4)CC3=O)C[C@@H]12.Cl
InChIInChI=1S/C25H32N2O3.ClH/c1-30-24-19-9-3-2-8-18(19)20-16-26(17-21(20)24)12-6-7-13-27-22(28)14-25(15-23(27)29)10-4-5-11-25;/h2-3,6-9,20-21,24H,4-5,10-17H2,1H3;1H/t20-,21-,24?;/m1./s1
InChIKeyFBRXBRODXPELBV-QEOYLPEKSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The IUPAC name of 8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (CID 67855868) is 8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.
What is the SMILES notation for 8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The canonical SMILES for 8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is COC1c2ccccc2[C@H]2CN(CC=CCN3C(=O)CC4(CCCC4)CC3=O)C[C@@H]12.Cl.
What is the InChIKey of 8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The InChIKey is FBRXBRODXPELBV-QEOYLPEKSA-N. The full InChI is InChI=1S/C25H32N2O3.ClH/c1-30-24-19-9-3-2-8-18(19)20-16-26(17-21(20)24)12-6-7-13-27-22(28)14-25(15-23(27)29)10-4-5-11-25;/h2-3,6-9,20-21,24H,4-5,10-17H2,1H3;1H/t20-,21-,24?;/m1./s1.
What are the key properties of 8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride has a molecular weight of 445.00 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3aS,8bS)-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]but-2-enyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is sourced from PubChem (CID 67855868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).