2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

C33H38N2O3 — CID 19899912

IUPAC2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESCN(C)CCCOc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C33H38N2O3/c1-34(2)20-11-21-38-31-17-10-9-12-25(31)22-32(37)35-23-28-29(24-35)33(19-18-30(28)36,26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-10,12-17,28-29H,11,18-24H2,1-2H3
InChIKeyRUTCVYOXSLSUJA-UHFFFAOYSA-N
MW510.68 g/mol
LogP4.98
Rot. Bonds9

About 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (PubChem CID 19899912) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.

Molecular Properties

Compound Name2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
PubChem CID19899912
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESCN(C)CCCOc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C33H38N2O3/c1-34(2)20-11-21-38-31-17-10-9-12-25(31)22-32(37)35-23-28-29(24-35)33(19-18-30(28)36,26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-10,12-17,28-29H,11,18-24H2,1-2H3
InChIKeyRUTCVYOXSLSUJA-UHFFFAOYSA-N
XLogP4.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The IUPAC name of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (CID 19899912) is 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.
What is the SMILES notation for 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The canonical SMILES for 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is CN(C)CCCOc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The InChIKey is RUTCVYOXSLSUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-34(2)20-11-21-38-31-17-10-9-12-25(31)22-32(37)35-23-28-29(24-35)33(19-18-30(28)36,26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-10,12-17,28-29H,11,18-24H2,1-2H3.
What are the key properties of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one has a molecular weight of 510.68 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is sourced from PubChem (CID 19899912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).