2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C24H34N2O4 — CID 67822253

IUPAC2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCCN(CCCCN1C(=O)C2CCCC2C1=O)C1COCc2c(OC)cccc21
InChIInChI=1S/C24H34N2O4/c1-3-12-25(21-16-30-15-20-17(21)8-7-11-22(20)29-2)13-4-5-14-26-23(27)18-9-6-10-19(18)24(26)28/h7-8,11,18-19,21H,3-6,9-10,12-16H2,1-2H3
InChIKeyJWFANZYBFPQQJI-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.54
Rot. Bonds9

About 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 67822253) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID67822253
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCCN(CCCCN1C(=O)C2CCCC2C1=O)C1COCc2c(OC)cccc21
InChIInChI=1S/C24H34N2O4/c1-3-12-25(21-16-30-15-20-17(21)8-7-11-22(20)29-2)13-4-5-14-26-23(27)18-9-6-10-19(18)24(26)28/h7-8,11,18-19,21H,3-6,9-10,12-16H2,1-2H3
InChIKeyJWFANZYBFPQQJI-UHFFFAOYSA-N
XLogP3.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 67822253) is 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCCN(CCCCN1C(=O)C2CCCC2C1=O)C1COCc2c(OC)cccc21.
What is the InChIKey of 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is JWFANZYBFPQQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-3-12-25(21-16-30-15-20-17(21)8-7-11-22(20)29-2)13-4-5-14-26-23(27)18-9-6-10-19(18)24(26)28/h7-8,11,18-19,21H,3-6,9-10,12-16H2,1-2H3.
What are the key properties of 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 414.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8-methoxy-3,4-dihydro-1H-isochromen-4-yl)-propylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 67822253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).