7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H33ClN2O4 — CID 78264665

IUPAC7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C25H33ClN2O4/c1-4-14-31-18-9-6-16(7-10-18)22-21-23(29)19-15-17(26)8-11-20(19)32-24(21)25(30)28(22)13-5-12-27(2)3/h6-7,9-10,17,19-20,22H,4-5,8,11-15H2,1-3H3
InChIKeyIGSVFCWBVCSUSL-UHFFFAOYSA-N
MW461.00 g/mol
LogP3.94
Rot. Bonds8

About 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78264665) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78264665
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C25H33ClN2O4/c1-4-14-31-18-9-6-16(7-10-18)22-21-23(29)19-15-17(26)8-11-20(19)32-24(21)25(30)28(22)13-5-12-27(2)3/h6-7,9-10,17,19-20,22H,4-5,8,11-15H2,1-3H3
InChIKeyIGSVFCWBVCSUSL-UHFFFAOYSA-N
XLogP3.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(3-butoxyphenyl)-2-[3-(dimethylamino)propyl]-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261163
7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256176
7-chloro-2-[3-(dimethylamino)propyl]-6-methyl-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73263685
2-[3-(dimethylamino)propyl]-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256349
2-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74711975
2-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260611
2-[2-(dimethylamino)ethyl]-6,7-dimethyl-1-(3-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74759370
7-chloro-2-(3-morpholin-4-ylpropyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78264706
2-butyl-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73259990
7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254249
2-(2-hydroxyethyl)-7-methyl-1-(3-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261395
7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261401

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78264665) is 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is IGSVFCWBVCSUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-4-14-31-18-9-6-16(7-10-18)22-21-23(29)19-15-17(26)8-11-20(19)32-24(21)25(30)28(22)13-5-12-27(2)3/h6-7,9-10,17,19-20,22H,4-5,8,11-15H2,1-3H3.
What are the key properties of 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 461.00 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78264665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).