(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

C21H33N3O — CID 98777309

IUPAC(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCN1CCN(C[C@@H]2OC[C@H]3CN(CCc4ccccc4)CC[C@H]32)CC1
InChIInChI=1S/C21H33N3O/c1-22-11-13-24(14-12-22)16-21-20-8-10-23(15-19(20)17-25-21)9-7-18-5-3-2-4-6-18/h2-6,19-21H,7-17H2,1H3/t19-,20-,21+/m1/s1
InChIKeyDUTFFPJOWDFWMY-NJYVYQBISA-N
MW343.51 g/mol
LogP1.81
Rot. Bonds5

About (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 98777309) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID98777309
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCN1CCN(C[C@@H]2OC[C@H]3CN(CCc4ccccc4)CC[C@H]32)CC1
InChIInChI=1S/C21H33N3O/c1-22-11-13-24(14-12-22)16-21-20-8-10-23(15-19(20)17-25-21)9-7-18-5-3-2-4-6-18/h2-6,19-21H,7-17H2,1H3/t19-,20-,21+/m1/s1
InChIKeyDUTFFPJOWDFWMY-NJYVYQBISA-N
XLogP1.81
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 98777309) is (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is CN1CCN(C[C@@H]2OC[C@H]3CN(CCc4ccccc4)CC[C@H]32)CC1.
What is the InChIKey of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is DUTFFPJOWDFWMY-NJYVYQBISA-N. The full InChI is InChI=1S/C21H33N3O/c1-22-11-13-24(14-12-22)16-21-20-8-10-23(15-19(20)17-25-21)9-7-18-5-3-2-4-6-18/h2-6,19-21H,7-17H2,1H3/t19-,20-,21+/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 343.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 98777309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).