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

C23H29ClN4O6 — CID 69136831

IUPAC(4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate
SMILESCOc1ccc(COC(=O)CCN2CCC(NC(=O)c3cc(Cl)c(N)[nH]c3=O)[C@H](OC)C2)cc1
InChIInChI=1S/C23H29ClN4O6/c1-32-15-5-3-14(4-6-15)13-34-20(29)8-10-28-9-7-18(19(12-28)33-2)26-22(30)16-11-17(24)21(25)27-23(16)31/h3-6,11,18-19H,7-10,12-13H2,1-2H3,(H,26,30)(H3,25,27,31)/t18?,19-/m1/s1
InChIKeyRCRGDDCLLFJTIF-MUMRKEEXSA-N
MW492.96 g/mol
LogP1.57
Rot. Bonds9

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

(4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate (PubChem CID 69136831) has the molecular formula C23H29ClN4O6 and a molecular weight of 492.96 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate
PubChem CID69136831
Molecular FormulaC23H29ClN4O6
Molecular Weight492.96 g/mol
Exact Mass492.18
IUPAC Name(4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate
SMILESCOc1ccc(COC(=O)CCN2CCC(NC(=O)c3cc(Cl)c(N)[nH]c3=O)[C@H](OC)C2)cc1
InChIInChI=1S/C23H29ClN4O6/c1-32-15-5-3-14(4-6-15)13-34-20(29)8-10-28-9-7-18(19(12-28)33-2)26-22(30)16-11-17(24)21(25)27-23(16)31/h3-6,11,18-19H,7-10,12-13H2,1-2H3,(H,26,30)(H3,25,27,31)/t18?,19-/m1/s1
InChIKeyRCRGDDCLLFJTIF-MUMRKEEXSA-N
XLogP1.57
TPSA135.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate (CID 69136831) is (4-methoxyphenyl)methyl 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 (4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate is COc1ccc(COC(=O)CCN2CCC(NC(=O)c3cc(Cl)c(N)[nH]c3=O)[C@H](OC)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate?
The InChIKey is RCRGDDCLLFJTIF-MUMRKEEXSA-N. The full InChI is InChI=1S/C23H29ClN4O6/c1-32-15-5-3-14(4-6-15)13-34-20(29)8-10-28-9-7-18(19(12-28)33-2)26-22(30)16-11-17(24)21(25)27-23(16)31/h3-6,11,18-19H,7-10,12-13H2,1-2H3,(H,26,30)(H3,25,27,31)/t18?,19-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propanoate?
(4-methoxyphenyl)methyl 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 492.96 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 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 69136831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).