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

C26H52N4O3 — CID 146521582

IUPAC(1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-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]2CN3CCOCCCCC(C)(C)C)CC1
InChIInChI=1S/C26H52N4O3/c1-26(2,3)7-5-6-16-32-19-14-29-22-25-21-24(29)23-30(25)15-20-33-18-13-28-10-8-27(9-11-28)12-17-31-4/h24-25H,5-23H2,1-4H3/t24-,25-/m0/s1
InChIKeyFKZZLWDCJOJLQO-DQEYMECFSA-N
MW468.73 g/mol
LogP2.26
Rot. Bonds16

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

(1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 146521582) has the molecular formula C26H52N4O3 and a molecular weight of 468.73 g/mol. Its IUPAC name is (1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-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-(5,5-dimethylhexoxy)ethyl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID146521582
Molecular FormulaC26H52N4O3
Molecular Weight468.73 g/mol
Exact Mass468.40
IUPAC Name(1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-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]2CN3CCOCCCCC(C)(C)C)CC1
InChIInChI=1S/C26H52N4O3/c1-26(2,3)7-5-6-16-32-19-14-29-22-25-21-24(29)23-30(25)15-20-33-18-13-28-10-8-27(9-11-28)12-17-31-4/h24-25H,5-23H2,1-4H3/t24-,25-/m0/s1
InChIKeyFKZZLWDCJOJLQO-DQEYMECFSA-N
XLogP2.26
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.73
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-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-(5,5-dimethylhexoxy)ethyl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 146521582) is (1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-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-(5,5-dimethylhexoxy)ethyl]-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-(5,5-dimethylhexoxy)ethyl]-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]2CN3CCOCCCCC(C)(C)C)CC1.
What is the InChIKey of (1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is FKZZLWDCJOJLQO-DQEYMECFSA-N. The full InChI is InChI=1S/C26H52N4O3/c1-26(2,3)7-5-6-16-32-19-14-29-22-25-21-24(29)23-30(25)15-20-33-18-13-28-10-8-27(9-11-28)12-17-31-4/h24-25H,5-23H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of (1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 468.73 g/mol, XLogP of 2.26, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 146521582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).