(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

C21H33N3O — CID 97461307

IUPAC(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCc1cc(C)cc(CN2C[C@H]3COC[C@H](N4CCN(C)CC4)[C@H]3C2)c1
InChIInChI=1S/C21H33N3O/c1-16-8-17(2)10-18(9-16)11-23-12-19-14-25-15-21(20(19)13-23)24-6-4-22(3)5-7-24/h8-10,19-21H,4-7,11-15H2,1-3H3/t19-,20-,21-/m0/s1
InChIKeyDIMCCYIMJAQYGE-ACRUOGEOSA-N
MW343.51 g/mol
LogP2.00
Rot. Bonds3

About (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (PubChem CID 97461307) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
PubChem CID97461307
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCc1cc(C)cc(CN2C[C@H]3COC[C@H](N4CCN(C)CC4)[C@H]3C2)c1
InChIInChI=1S/C21H33N3O/c1-16-8-17(2)10-18(9-16)11-23-12-19-14-25-15-21(20(19)13-23)24-6-4-22(3)5-7-24/h8-10,19-21H,4-7,11-15H2,1-3H3/t19-,20-,21-/m0/s1
InChIKeyDIMCCYIMJAQYGE-ACRUOGEOSA-N
XLogP2.00
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The IUPAC name of (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (CID 97461307) is (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The canonical SMILES for (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is Cc1cc(C)cc(CN2C[C@H]3COC[C@H](N4CCN(C)CC4)[C@H]3C2)c1.
What is the InChIKey of (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The InChIKey is DIMCCYIMJAQYGE-ACRUOGEOSA-N. The full InChI is InChI=1S/C21H33N3O/c1-16-8-17(2)10-18(9-16)11-23-12-19-14-25-15-21(20(19)13-23)24-6-4-22(3)5-7-24/h8-10,19-21H,4-7,11-15H2,1-3H3/t19-,20-,21-/m0/s1.
What are the key properties of (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole has a molecular weight of 343.51 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is sourced from PubChem (CID 97461307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).