2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate

C24H39ClN4O5 — CID 69137053

IUPAC2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate
SMILESCOc1nc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)OCC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C24H39ClN4O5/c1-24(2,3)15-34-20(30)9-7-6-8-11-29-12-10-18(19(14-29)32-4)27-22(31)16-13-17(25)21(26)28-23(16)33-5/h13,18-19H,6-12,14-15H2,1-5H3,(H2,26,28)(H,27,31)/t18-,19+/m1/s1
InChIKeyFXMUPDXVMULESV-MOPGFXCFSA-N
MW499.05 g/mol
LogP3.29
Rot. Bonds11

About 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate

2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate (PubChem CID 69137053) has the molecular formula C24H39ClN4O5 and a molecular weight of 499.05 g/mol. Its IUPAC name is 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate
PubChem CID69137053
Molecular FormulaC24H39ClN4O5
Molecular Weight499.05 g/mol
Exact Mass498.26
IUPAC Name2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate
SMILESCOc1nc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)OCC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C24H39ClN4O5/c1-24(2,3)15-34-20(30)9-7-6-8-11-29-12-10-18(19(14-29)32-4)27-22(31)16-13-17(25)21(26)28-23(16)33-5/h13,18-19H,6-12,14-15H2,1-5H3,(H2,26,28)(H,27,31)/t18-,19+/m1/s1
InChIKeyFXMUPDXVMULESV-MOPGFXCFSA-N
XLogP3.29
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate 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 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate?
The IUPAC name of 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate (CID 69137053) is 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate.
What is the SMILES notation for 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate?
The canonical SMILES for 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate is COc1nc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)OCC(C)(C)C)C[C@@H]1OC.
What is the InChIKey of 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate?
The InChIKey is FXMUPDXVMULESV-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H39ClN4O5/c1-24(2,3)15-34-20(30)9-7-6-8-11-29-12-10-18(19(14-29)32-4)27-22(31)16-13-17(25)21(26)28-23(16)33-5/h13,18-19H,6-12,14-15H2,1-5H3,(H2,26,28)(H,27,31)/t18-,19+/m1/s1.
What are the key properties of 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate?
2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate has a molecular weight of 499.05 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate is sourced from PubChem (CID 69137053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).