(1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane

C19H38N4O3 — CID 134579266

IUPAC(1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCOCCN1CCN(CCOCCN2C[C@@H]3C[C@H]2CN3CCOC)CC1
InChIInChI=1S/C19H38N4O3/c1-24-11-7-20-3-5-21(6-4-20)8-13-26-14-10-23-17-18-15-19(23)16-22(18)9-12-25-2/h18-19H,3-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyLHLKHDHXGVYSJI-OALUTQOASA-N
MW370.54 g/mol
LogP-0.33
Rot. Bonds12

About (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 134579266) has the molecular formula C19H38N4O3 and a molecular weight of 370.54 g/mol. Its IUPAC name is (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID134579266
Molecular FormulaC19H38N4O3
Molecular Weight370.54 g/mol
Exact Mass370.29
IUPAC Name(1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCOCCN1CCN(CCOCCN2C[C@@H]3C[C@H]2CN3CCOC)CC1
InChIInChI=1S/C19H38N4O3/c1-24-11-7-20-3-5-21(6-4-20)8-13-26-14-10-23-17-18-15-19(23)16-22(18)9-12-25-2/h18-19H,3-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyLHLKHDHXGVYSJI-OALUTQOASA-N
XLogP-0.33
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 134579266) is (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane is COCCN1CCN(CCOCCN2C[C@@H]3C[C@H]2CN3CCOC)CC1.
What is the InChIKey of (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is LHLKHDHXGVYSJI-OALUTQOASA-N. The full InChI is InChI=1S/C19H38N4O3/c1-24-11-7-20-3-5-21(6-4-20)8-13-26-14-10-23-17-18-15-19(23)16-22(18)9-12-25-2/h18-19H,3-17H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 370.54 g/mol, XLogP of -0.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-methoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 134579266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).