3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole

C26H33N5O2 — CID 142677496

IUPAC3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
SMILESc1cc(CN2CCCC2)nc(OC[C@@H]2CC[C@@H]3CN(c4noc5ccccc45)CCN3C2)c1
InChIInChI=1S/C26H33N5O2/c1-2-8-24-23(7-1)26(28-33-24)31-15-14-30-16-20(10-11-22(30)18-31)19-32-25-9-5-6-21(27-25)17-29-12-3-4-13-29/h1-2,5-9,20,22H,3-4,10-19H2/t20-,22-/m1/s1
InChIKeyLQYWQCFKBSWMSC-IFMALSPDSA-N
MW447.58 g/mol
LogP3.80
Rot. Bonds6

About 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole

3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole (PubChem CID 142677496) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
PubChem CID142677496
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
SMILESc1cc(CN2CCCC2)nc(OC[C@@H]2CC[C@@H]3CN(c4noc5ccccc45)CCN3C2)c1
InChIInChI=1S/C26H33N5O2/c1-2-8-24-23(7-1)26(28-33-24)31-15-14-30-16-20(10-11-22(30)18-31)19-32-25-9-5-6-21(27-25)17-29-12-3-4-13-29/h1-2,5-9,20,22H,3-4,10-19H2/t20-,22-/m1/s1
InChIKeyLQYWQCFKBSWMSC-IFMALSPDSA-N
XLogP3.80
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole with MolForge

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Related Compounds

N-[[6-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-N-methylcyclohexanamine
CID 69289948
3-[(7R,9aR)-7-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 142677532
3-[(7R,9aR)-7-[[5-(piperidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 142677536
N-[[6-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]pyridin-2-amine
CID 69290518
N-[[6-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-morpholin-4-ylethanamine
CID 69290716
N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine
CID 87768523
[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 57021051
[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 22491366
1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol
CID 22491372
N-[[6-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]cyclopropanamine
CID 69290054
2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile
CID 18628992
[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol
CID 22491362

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole?
The IUPAC name of 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole (CID 142677496) is 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole is c1cc(CN2CCCC2)nc(OC[C@@H]2CC[C@@H]3CN(c4noc5ccccc45)CCN3C2)c1.
What is the InChIKey of 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole?
The InChIKey is LQYWQCFKBSWMSC-IFMALSPDSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-2-8-24-23(7-1)26(28-33-24)31-15-14-30-16-20(10-11-22(30)18-31)19-32-25-9-5-6-21(27-25)17-29-12-3-4-13-29/h1-2,5-9,20,22H,3-4,10-19H2/t20-,22-/m1/s1.
What are the key properties of 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole?
3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole has a molecular weight of 447.58 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole is sourced from PubChem (CID 142677496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).