(2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane

C17H29N5O — CID 95728509

IUPAC(2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane
SMILESc1c(CN2CCCO[C@H](CN3CCCC3)C2)nn2c1CNCC2
InChIInChI=1S/C17H29N5O/c1-2-6-20(5-1)13-17-14-21(7-3-9-23-17)12-15-10-16-11-18-4-8-22(16)19-15/h10,17-18H,1-9,11-14H2/t17-/m1/s1
InChIKeyRDEQVKFNKPLVKL-QGZVFWFLSA-N
MW319.45 g/mol
LogP0.67
Rot. Bonds4

About (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane

(2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane (PubChem CID 95728509) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane
PubChem CID95728509
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane
SMILESc1c(CN2CCCO[C@H](CN3CCCC3)C2)nn2c1CNCC2
InChIInChI=1S/C17H29N5O/c1-2-6-20(5-1)13-17-14-21(7-3-9-23-17)12-15-10-16-11-18-4-8-22(16)19-15/h10,17-18H,1-9,11-14H2/t17-/m1/s1
InChIKeyRDEQVKFNKPLVKL-QGZVFWFLSA-N
XLogP0.67
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane?
The IUPAC name of (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane (CID 95728509) is (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane is c1c(CN2CCCO[C@H](CN3CCCC3)C2)nn2c1CNCC2.
What is the InChIKey of (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane?
The InChIKey is RDEQVKFNKPLVKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H29N5O/c1-2-6-20(5-1)13-17-14-21(7-3-9-23-17)12-15-10-16-11-18-4-8-22(16)19-15/h10,17-18H,1-9,11-14H2/t17-/m1/s1.
What are the key properties of (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane?
(2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane has a molecular weight of 319.45 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 95728509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).