(3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C18H30N4O — CID 135113538

IUPAC(3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCC(C)(CN1CCCC1)CN1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C18H30N4O/c1-18(2,13-21-7-3-4-8-21)14-22-11-15(17(23)12-22)9-16-10-19-5-6-20-16/h5-6,10,15,17,23H,3-4,7-9,11-14H2,1-2H3/t15-,17-/m1/s1
InChIKeyHOGZLLFGRZXYEV-NVXWUHKLSA-N
MW318.46 g/mol
LogP1.43
Rot. Bonds6

About (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 135113538) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID135113538
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name(3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCC(C)(CN1CCCC1)CN1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C18H30N4O/c1-18(2,13-21-7-3-4-8-21)14-22-11-15(17(23)12-22)9-16-10-19-5-6-20-16/h5-6,10,15,17,23H,3-4,7-9,11-14H2,1-2H3/t15-,17-/m1/s1
InChIKeyHOGZLLFGRZXYEV-NVXWUHKLSA-N
XLogP1.43
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 135113538) is (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is CC(C)(CN1CCCC1)CN1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is HOGZLLFGRZXYEV-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H30N4O/c1-18(2,13-21-7-3-4-8-21)14-22-11-15(17(23)12-22)9-16-10-19-5-6-20-16/h5-6,10,15,17,23H,3-4,7-9,11-14H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 318.46 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135113538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).