[2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

C23H28ClN3O7 — CID 171560950

IUPAC[2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCOc1ccnc(C(=O)NC(C)C(=O)OCC(C)c2ncccc2Cl)c1OCOC(=O)C(C)C
InChIInChI=1S/C23H28ClN3O7/c1-13(2)22(29)34-12-33-20-17(31-5)8-10-26-19(20)21(28)27-15(4)23(30)32-11-14(3)18-16(24)7-6-9-25-18/h6-10,13-15H,11-12H2,1-5H3,(H,27,28)
InChIKeyRCMXEXNNTCUULB-UHFFFAOYSA-N
MW493.94 g/mol
LogP3.14
Rot. Bonds11

About [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

[2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 171560950) has the molecular formula C23H28ClN3O7 and a molecular weight of 493.94 g/mol. Its IUPAC name is [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
PubChem CID171560950
Molecular FormulaC23H28ClN3O7
Molecular Weight493.94 g/mol
Exact Mass493.16
IUPAC Name[2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCOc1ccnc(C(=O)NC(C)C(=O)OCC(C)c2ncccc2Cl)c1OCOC(=O)C(C)C
InChIInChI=1S/C23H28ClN3O7/c1-13(2)22(29)34-12-33-20-17(31-5)8-10-26-19(20)21(28)27-15(4)23(30)32-11-14(3)18-16(24)7-6-9-25-18/h6-10,13-15H,11-12H2,1-5H3,(H,27,28)
InChIKeyRCMXEXNNTCUULB-UHFFFAOYSA-N
XLogP3.14
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2-pyridinyl)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 171560944
(2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 145115695
[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 121455292
[(2S,3R)-2-[(2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoyl]oxy-4-methylpentan-3-yl] 2-methylpropanoate
CID 121466135
[(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466335
3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 174231682
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463562
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
[(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462996
[(2S)-2-(3-chlorophenoxy)-4-methylpentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137445004
[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463649

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 171560950) is [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)NC(C)C(=O)OCC(C)c2ncccc2Cl)c1OCOC(=O)C(C)C.
What is the InChIKey of [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?
The InChIKey is RCMXEXNNTCUULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O7/c1-13(2)22(29)34-12-33-20-17(31-5)8-10-26-19(20)21(28)27-15(4)23(30)32-11-14(3)18-16(24)7-6-9-25-18/h6-10,13-15H,11-12H2,1-5H3,(H,27,28).
What are the key properties of [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?
[2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 493.94 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 171560950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).