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

C18H28N4O — CID 97387238

IUPAC(3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCN1CCN([C@H]2COC[C@@H]3CN(Cc4cccnc4)C[C@@H]32)CC1
InChIInChI=1S/C18H28N4O/c1-20-5-7-22(8-6-20)18-14-23-13-16-11-21(12-17(16)18)10-15-3-2-4-19-9-15/h2-4,9,16-18H,5-8,10-14H2,1H3/t16-,17-,18-/m0/s1
InChIKeyAVUBOFITLBRUCC-BZSNNMDCSA-N
MW316.45 g/mol
LogP0.78
Rot. Bonds3

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

(3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (PubChem CID 97387238) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
PubChem CID97387238
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCN1CCN([C@H]2COC[C@@H]3CN(Cc4cccnc4)C[C@@H]32)CC1
InChIInChI=1S/C18H28N4O/c1-20-5-7-22(8-6-20)18-14-23-13-16-11-21(12-17(16)18)10-15-3-2-4-19-9-15/h2-4,9,16-18H,5-8,10-14H2,1H3/t16-,17-,18-/m0/s1
InChIKeyAVUBOFITLBRUCC-BZSNNMDCSA-N
XLogP0.78
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-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)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The IUPAC name of (3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (CID 97387238) is (3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The canonical SMILES for (3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is CN1CCN([C@H]2COC[C@@H]3CN(Cc4cccnc4)C[C@@H]32)CC1.
What is the InChIKey of (3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The InChIKey is AVUBOFITLBRUCC-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H28N4O/c1-20-5-7-22(8-6-20)18-14-23-13-16-11-21(12-17(16)18)10-15-3-2-4-19-9-15/h2-4,9,16-18H,5-8,10-14H2,1H3/t16-,17-,18-/m0/s1.
What are the key properties of (3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
(3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole has a molecular weight of 316.45 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is sourced from PubChem (CID 97387238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).