(3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H21N3O — CID 10083323

IUPAC(3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C14H21N3O/c1-2-3-18-14-4-13(7-16-8-14)17-9-11-5-15-6-12(11)10-17/h4,7-8,11-12,15H,2-3,5-6,9-10H2,1H3/t11-,12+
InChIKeyOHWQUEIYHPZQPN-TXEJJXNPSA-N
MW247.34 g/mol
LogP1.53
Rot. Bonds4

About (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 10083323) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID10083323
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C14H21N3O/c1-2-3-18-14-4-13(7-16-8-14)17-9-11-5-15-6-12(11)10-17/h4,7-8,11-12,15H,2-3,5-6,9-10H2,1H3/t11-,12+
InChIKeyOHWQUEIYHPZQPN-TXEJJXNPSA-N
XLogP1.53
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 10083323) is (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is OHWQUEIYHPZQPN-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-3-18-14-4-13(7-16-8-14)17-9-11-5-15-6-12(11)10-17/h4,7-8,11-12,15H,2-3,5-6,9-10H2,1H3/t11-,12+.
What are the key properties of (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 247.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(5-propoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 10083323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).