[4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane

C30H54N2OSn — CID 22252300

IUPAC[4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(OCCCCN2CCN3CCCCC3C2)cc1
InChIInChI=1S/C18H27N2O.3C4H9.Sn/c1-2-9-18(10-3-1)21-15-7-6-11-19-13-14-20-12-5-4-8-17(20)16-19;3*1-3-4-2;/h2-3,9-10,17H,4-8,11-16H2;3*1,3-4H2,2H3;
InChIKeyPDAKCDFYYMNLBL-UHFFFAOYSA-N
MW577.49 g/mol
LogP7.07
Rot. Bonds16

About [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane

[4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane (PubChem CID 22252300) has the molecular formula C30H54N2OSn and a molecular weight of 577.49 g/mol. Its IUPAC name is [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane.

Molecular Properties

Compound Name[4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane
PubChem CID22252300
Molecular FormulaC30H54N2OSn
Molecular Weight577.49 g/mol
Exact Mass578.33
IUPAC Name[4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(OCCCCN2CCN3CCCCC3C2)cc1
InChIInChI=1S/C18H27N2O.3C4H9.Sn/c1-2-9-18(10-3-1)21-15-7-6-11-19-13-14-20-12-5-4-8-17(20)16-19;3*1-3-4-2;/h2-3,9-10,17H,4-8,11-16H2;3*1,3-4H2,2H3;
InChIKeyPDAKCDFYYMNLBL-UHFFFAOYSA-N
XLogP7.07
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxybutyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115277631
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 115565138
2-(2-ethoxyethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115824243
2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235631
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
CID 79919026
2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenoxy]-N,N-dimethylethanamine
CID 77096751
2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114129851
4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide
CID 134700418
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 142658800
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-ethylpropan-1-amine
CID 79931937

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane?
The IUPAC name of [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane (CID 22252300) is [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane.
What is the SMILES notation for [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane?
The canonical SMILES for [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane is CCCC[Sn](CCCC)(CCCC)c1ccc(OCCCCN2CCN3CCCCC3C2)cc1.
What is the InChIKey of [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane?
The InChIKey is PDAKCDFYYMNLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N2O.3C4H9.Sn/c1-2-9-18(10-3-1)21-15-7-6-11-19-13-14-20-12-5-4-8-17(20)16-19;3*1-3-4-2;/h2-3,9-10,17H,4-8,11-16H2;3*1,3-4H2,2H3;.
What are the key properties of [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane?
[4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane has a molecular weight of 577.49 g/mol, XLogP of 7.07, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane is sourced from PubChem (CID 22252300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).