(1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane

C18H35N3O — CID 98573388

IUPAC(1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@H]1CC(N1CCN(CCOC(C)(C)C)CC1)C2
InChIInChI=1S/C18H35N3O/c1-18(2,3)22-12-11-20-7-9-21(10-8-20)17-13-15-5-6-16(14-17)19(15)4/h15-17H,5-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyBAGDNYPMEIVQAV-HOTGVXAUSA-N
MW309.50 g/mol
LogP2.04
Rot. Bonds4

About (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane

(1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 98573388) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane
PubChem CID98573388
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name(1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@H]1CC(N1CCN(CCOC(C)(C)C)CC1)C2
InChIInChI=1S/C18H35N3O/c1-18(2,3)22-12-11-20-7-9-21(10-8-20)17-13-15-5-6-16(14-17)19(15)4/h15-17H,5-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyBAGDNYPMEIVQAV-HOTGVXAUSA-N
XLogP2.04
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane (CID 98573388) is (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane is CN1[C@H]2CC[C@H]1CC(N1CCN(CCOC(C)(C)C)CC1)C2.
What is the InChIKey of (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane?
The InChIKey is BAGDNYPMEIVQAV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H35N3O/c1-18(2,3)22-12-11-20-7-9-21(10-8-20)17-13-15-5-6-16(14-17)19(15)4/h15-17H,5-14H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane?
(1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 309.50 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 98573388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).