4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine

C21H32N2O3 — CID 171567516

IUPAC4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine
SMILESCOc1ccc([C@@]23CCC(N4CCOCC4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C21H32N2O3/c1-22-9-8-21(16-4-5-18(24-2)19(14-16)25-3)7-6-17(15-20(21)22)23-10-12-26-13-11-23/h4-5,14,17,20H,6-13,15H2,1-3H3/t17?,20-,21-/m0/s1
InChIKeyUMMRIHMPWOBGBR-FUKGKQRISA-N
MW360.50 g/mol
LogP2.53
Rot. Bonds4

About 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine

4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine (PubChem CID 171567516) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine.

Molecular Properties

Compound Name4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine
PubChem CID171567516
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine
SMILESCOc1ccc([C@@]23CCC(N4CCOCC4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C21H32N2O3/c1-22-9-8-21(16-4-5-18(24-2)19(14-16)25-3)7-6-17(15-20(21)22)23-10-12-26-13-11-23/h4-5,14,17,20H,6-13,15H2,1-3H3/t17?,20-,21-/m0/s1
InChIKeyUMMRIHMPWOBGBR-FUKGKQRISA-N
XLogP2.53
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine?
The IUPAC name of 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine (CID 171567516) is 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine.
What is the SMILES notation for 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine?
The canonical SMILES for 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine is COc1ccc([C@@]23CCC(N4CCOCC4)C[C@@H]2N(C)CC3)cc1OC.
What is the InChIKey of 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine?
The InChIKey is UMMRIHMPWOBGBR-FUKGKQRISA-N. The full InChI is InChI=1S/C21H32N2O3/c1-22-9-8-21(16-4-5-18(24-2)19(14-16)25-3)7-6-17(15-20(21)22)23-10-12-26-13-11-23/h4-5,14,17,20H,6-13,15H2,1-3H3/t17?,20-,21-/m0/s1.
What are the key properties of 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine?
4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine has a molecular weight of 360.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine is sourced from PubChem (CID 171567516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).