(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

C22H35NO3 — CID 40647933

IUPAC(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@@H]1CC[C@H]2[C@H](CN3CCCC(C)(C)C3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@@H]31
InChIInChI=1S/C22H35NO3/c1-14-6-7-17-15(12-23-11-5-9-20(2,3)13-23)18(24)25-22(17)16(14)8-10-21(4)19(22)26-21/h14-17,19H,5-13H2,1-4H3/t14-,15+,16+,17+,19-,21-,22-/m1/s1
InChIKeyZOZKVDKCXFLHAQ-BIKQZGESSA-N
MW361.53 g/mol
LogP3.63
Rot. Bonds2

About (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (PubChem CID 40647933) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

Molecular Properties

Compound Name(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
PubChem CID40647933
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@@H]1CC[C@H]2[C@H](CN3CCCC(C)(C)C3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@@H]31
InChIInChI=1S/C22H35NO3/c1-14-6-7-17-15(12-23-11-5-9-20(2,3)13-23)18(24)25-22(17)16(14)8-10-21(4)19(22)26-21/h14-17,19H,5-13H2,1-4H3/t14-,15+,16+,17+,19-,21-,22-/m1/s1
InChIKeyZOZKVDKCXFLHAQ-BIKQZGESSA-N
XLogP3.63
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one 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 (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The IUPAC name of (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (CID 40647933) is (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.
What is the SMILES notation for (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The canonical SMILES for (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is C[C@@H]1CC[C@H]2[C@H](CN3CCCC(C)(C)C3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@@H]31.
What is the InChIKey of (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The InChIKey is ZOZKVDKCXFLHAQ-BIKQZGESSA-N. The full InChI is InChI=1S/C22H35NO3/c1-14-6-7-17-15(12-23-11-5-9-20(2,3)13-23)18(24)25-22(17)16(14)8-10-21(4)19(22)26-21/h14-17,19H,5-13H2,1-4H3/t14-,15+,16+,17+,19-,21-,22-/m1/s1.
What are the key properties of (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one has a molecular weight of 361.53 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is sourced from PubChem (CID 40647933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).