4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

C21H33N3O — CID 90676711

IUPAC4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccncc1)[C@@H]23
InChIInChI=1S/C21H33N3O/c25-14-2-1-7-20-19-6-4-13-23-12-3-5-18(21(19)23)16-24(20)15-17-8-10-22-11-9-17/h8-11,18-21,25H,1-7,12-16H2/t18-,19-,20-,21+/m1/s1
InChIKeyZJOIQUCHDUBVKZ-NCYKPQTJSA-N
MW343.51 g/mol
LogP2.92
Rot. Bonds6

About 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 90676711) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID90676711
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccncc1)[C@@H]23
InChIInChI=1S/C21H33N3O/c25-14-2-1-7-20-19-6-4-13-23-12-3-5-18(21(19)23)16-24(20)15-17-8-10-22-11-9-17/h8-11,18-21,25H,1-7,12-16H2/t18-,19-,20-,21+/m1/s1
InChIKeyZJOIQUCHDUBVKZ-NCYKPQTJSA-N
XLogP2.92
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol 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 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 90676711) is 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.
What is the SMILES notation for 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccncc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is ZJOIQUCHDUBVKZ-NCYKPQTJSA-N. The full InChI is InChI=1S/C21H33N3O/c25-14-2-1-7-20-19-6-4-13-23-12-3-5-18(21(19)23)16-24(20)15-17-8-10-22-11-9-17/h8-11,18-21,25H,1-7,12-16H2/t18-,19-,20-,21+/m1/s1.
What are the key properties of 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 343.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9R,13S)-7-(pyridin-4-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 90676711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).