8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione

C26H36N2O3 — CID 19795677

IUPAC8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCOC1c2ccccc2C2CN(CCCCCN3C(=O)CC4(CCCC4)CC3=O)CC21
InChIInChI=1S/C26H36N2O3/c1-31-25-20-10-4-3-9-19(20)21-17-27(18-22(21)25)13-7-2-8-14-28-23(29)15-26(16-24(28)30)11-5-6-12-26/h3-4,9-10,21-22,25H,2,5-8,11-18H2,1H3
InChIKeyPTXMJQDHQBPPKM-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.28
Rot. Bonds7

About 8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione

8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 19795677) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID19795677
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCOC1c2ccccc2C2CN(CCCCCN3C(=O)CC4(CCCC4)CC3=O)CC21
InChIInChI=1S/C26H36N2O3/c1-31-25-20-10-4-3-9-19(20)21-17-27(18-22(21)25)13-7-2-8-14-28-23(29)15-26(16-24(28)30)11-5-6-12-26/h3-4,9-10,21-22,25H,2,5-8,11-18H2,1H3
InChIKeyPTXMJQDHQBPPKM-UHFFFAOYSA-N
XLogP4.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.28
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-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione (CID 19795677) is 8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione is COC1c2ccccc2C2CN(CCCCCN3C(=O)CC4(CCCC4)CC3=O)CC21.
What is the InChIKey of 8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is PTXMJQDHQBPPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-31-25-20-10-4-3-9-19(20)21-17-27(18-22(21)25)13-7-2-8-14-28-23(29)15-26(16-24(28)30)11-5-6-12-26/h3-4,9-10,21-22,25H,2,5-8,11-18H2,1H3.
What are the key properties of 8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 424.59 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 19795677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).