cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate

C22H33ClN4O6 — CID 69138306

IUPACcyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate
SMILESCO[C@@H]1CN(CCOCC(=O)OC2CCCCC2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O
InChIInChI=1S/C22H33ClN4O6/c1-31-18-12-27(9-10-32-13-19(28)33-14-5-3-2-4-6-14)8-7-17(18)25-21(29)15-11-16(23)20(24)26-22(15)30/h11,14,17-18H,2-10,12-13H2,1H3,(H,25,29)(H3,24,26,30)/t17?,18-/m1/s1
InChIKeyHNSQWLLHFDPODS-QRWMCTBCSA-N
MW484.98 g/mol
LogP1.32
Rot. Bonds9

About cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate

cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate (PubChem CID 69138306) has the molecular formula C22H33ClN4O6 and a molecular weight of 484.98 g/mol. Its IUPAC name is cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate
PubChem CID69138306
Molecular FormulaC22H33ClN4O6
Molecular Weight484.98 g/mol
Exact Mass484.21
IUPAC Namecyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate
SMILESCO[C@@H]1CN(CCOCC(=O)OC2CCCCC2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O
InChIInChI=1S/C22H33ClN4O6/c1-31-18-12-27(9-10-32-13-19(28)33-14-5-3-2-4-6-14)8-7-17(18)25-21(29)15-11-16(23)20(24)26-22(15)30/h11,14,17-18H,2-10,12-13H2,1H3,(H,25,29)(H3,24,26,30)/t17?,18-/m1/s1
InChIKeyHNSQWLLHFDPODS-QRWMCTBCSA-N
XLogP1.32
TPSA135.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate?
The IUPAC name of cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate (CID 69138306) is cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate.
What is the SMILES notation for cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate?
The canonical SMILES for cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate is CO[C@@H]1CN(CCOCC(=O)OC2CCCCC2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O.
What is the InChIKey of cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate?
The InChIKey is HNSQWLLHFDPODS-QRWMCTBCSA-N. The full InChI is InChI=1S/C22H33ClN4O6/c1-31-18-12-27(9-10-32-13-19(28)33-14-5-3-2-4-6-14)8-7-17(18)25-21(29)15-11-16(23)20(24)26-22(15)30/h11,14,17-18H,2-10,12-13H2,1H3,(H,25,29)(H3,24,26,30)/t17?,18-/m1/s1.
What are the key properties of cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate?
cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate has a molecular weight of 484.98 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethoxy]acetate is sourced from PubChem (CID 69138306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).