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

C21H31ClN4O5 — CID 69137042

IUPACcyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate
SMILESCO[C@@H]1CN(CCC(=O)OC2CCCCC2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O
InChIInChI=1S/C21H31ClN4O5/c1-30-17-12-26(10-8-18(27)31-13-5-3-2-4-6-13)9-7-16(17)24-20(28)14-11-15(22)19(23)25-21(14)29/h11,13,16-17H,2-10,12H2,1H3,(H,24,28)(H3,23,25,29)/t16?,17-/m1/s1
InChIKeyCCKPLZLIVMXDQM-ZYMOGRSISA-N
MW454.96 g/mol
LogP1.70
Rot. Bonds7

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

cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate (PubChem CID 69137042) has the molecular formula C21H31ClN4O5 and a molecular weight of 454.96 g/mol. Its IUPAC name is cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate.

Molecular Properties

Compound Namecyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate
PubChem CID69137042
Molecular FormulaC21H31ClN4O5
Molecular Weight454.96 g/mol
Exact Mass454.20
IUPAC Namecyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate
SMILESCO[C@@H]1CN(CCC(=O)OC2CCCCC2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O
InChIInChI=1S/C21H31ClN4O5/c1-30-17-12-26(10-8-18(27)31-13-5-3-2-4-6-13)9-7-16(17)24-20(28)14-11-15(22)19(23)25-21(14)29/h11,13,16-17H,2-10,12H2,1H3,(H,24,28)(H3,23,25,29)/t16?,17-/m1/s1
InChIKeyCCKPLZLIVMXDQM-ZYMOGRSISA-N
XLogP1.70
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate?
The IUPAC name of cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate (CID 69137042) is cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate.
What is the SMILES notation for cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate?
The canonical SMILES for cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate is CO[C@@H]1CN(CCC(=O)OC2CCCCC2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O.
What is the InChIKey of cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate?
The InChIKey is CCKPLZLIVMXDQM-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H31ClN4O5/c1-30-17-12-26(10-8-18(27)31-13-5-3-2-4-6-13)9-7-16(17)24-20(28)14-11-15(22)19(23)25-21(14)29/h11,13,16-17H,2-10,12H2,1H3,(H,24,28)(H3,23,25,29)/t16?,17-/m1/s1.
What are the key properties of cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate?
cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate has a molecular weight of 454.96 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate is sourced from PubChem (CID 69137042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).