(3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C14H21N3O — CID 110225830

IUPAC(3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC[C@H]1CN2C[C@H](O)CC2CN1Cc1ccccn1
InChIInChI=1S/C14H21N3O/c1-11-7-17-10-14(18)6-13(17)9-16(11)8-12-4-2-3-5-15-12/h2-5,11,13-14,18H,6-10H2,1H3/t11-,13?,14+/m0/s1
InChIKeyNIPJIWZVCCFHQE-JDZGAICCSA-N
MW247.34 g/mol
LogP0.72
Rot. Bonds2

About (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 110225830) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID110225830
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC[C@H]1CN2C[C@H](O)CC2CN1Cc1ccccn1
InChIInChI=1S/C14H21N3O/c1-11-7-17-10-14(18)6-13(17)9-16(11)8-12-4-2-3-5-15-12/h2-5,11,13-14,18H,6-10H2,1H3/t11-,13?,14+/m0/s1
InChIKeyNIPJIWZVCCFHQE-JDZGAICCSA-N
XLogP0.72
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 110225830) is (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is C[C@H]1CN2C[C@H](O)CC2CN1Cc1ccccn1.
What is the InChIKey of (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is NIPJIWZVCCFHQE-JDZGAICCSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-7-17-10-14(18)6-13(17)9-16(11)8-12-4-2-3-5-15-12/h2-5,11,13-14,18H,6-10H2,1H3/t11-,13?,14+/m0/s1.
What are the key properties of (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 247.34 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 110225830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).