(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

C21H33N3O — CID 97459788

IUPAC(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCN(C)CC3)C2)cc1
InChIInChI=1S/C21H33N3O/c1-17-3-5-18(6-4-17)13-24-8-7-20-19(14-24)16-25-21(20)15-23-11-9-22(2)10-12-23/h3-6,19-21H,7-16H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyHCUJCUYEAPRJCU-NJYVYQBISA-N
MW343.51 g/mol
LogP2.08
Rot. Bonds4

About (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 97459788) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID97459788
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCN(C)CC3)C2)cc1
InChIInChI=1S/C21H33N3O/c1-17-3-5-18(6-4-17)13-24-8-7-20-19(14-24)16-25-21(20)15-23-11-9-22(2)10-12-23/h3-6,19-21H,7-16H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyHCUJCUYEAPRJCU-NJYVYQBISA-N
XLogP2.08
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine 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 (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 97459788) is (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is Cc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCN(C)CC3)C2)cc1.
What is the InChIKey of (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is HCUJCUYEAPRJCU-NJYVYQBISA-N. The full InChI is InChI=1S/C21H33N3O/c1-17-3-5-18(6-4-17)13-24-8-7-20-19(14-24)16-25-21(20)15-23-11-9-22(2)10-12-23/h3-6,19-21H,7-16H2,1-2H3/t19-,20-,21+/m1/s1.
What are the key properties of (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 343.51 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 97459788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).