methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate

C26H30ClN5O7 — CID 167121848

IUPACmethyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(C(=O)NCc3ccc(Cl)cc3)c(OC)nc2C(=O)NNC(=O)C2CC2)CC1
InChIInChI=1S/C26H30ClN5O7/c1-37-25-19(23(34)28-14-15-3-7-17(27)8-4-15)13-20(39-18-9-11-32(12-10-18)26(36)38-2)21(29-25)24(35)31-30-22(33)16-5-6-16/h3-4,7-8,13,16,18H,5-6,9-12,14H2,1-2H3,(H,28,34)(H,30,33)(H,31,35)
InChIKeyQQAULXFKXSXSNH-UHFFFAOYSA-N
MW560.01 g/mol
LogP2.45
Rot. Bonds8

About methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate

methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 167121848) has the molecular formula C26H30ClN5O7 and a molecular weight of 560.01 g/mol. Its IUPAC name is methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID167121848
Molecular FormulaC26H30ClN5O7
Molecular Weight560.01 g/mol
Exact Mass559.18
IUPAC Namemethyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(C(=O)NCc3ccc(Cl)cc3)c(OC)nc2C(=O)NNC(=O)C2CC2)CC1
InChIInChI=1S/C26H30ClN5O7/c1-37-25-19(23(34)28-14-15-3-7-17(27)8-4-15)13-20(39-18-9-11-32(12-10-18)26(36)38-2)21(29-25)24(35)31-30-22(33)16-5-6-16/h3-4,7-8,13,16,18H,5-6,9-12,14H2,1-2H3,(H,28,34)(H,30,33)(H,31,35)
InChIKeyQQAULXFKXSXSNH-UHFFFAOYSA-N
XLogP2.45
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.01
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 164564588
[(Z)-1-aminoethylideneamino] 3-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-5-[(4-chlorophenyl)methylcarbamoyl]-6-methoxypyridine-2-carboxylate
CID 164536002
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-thiophen-3-ylpyridine-3-carboxamide
CID 164536068
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-6-[5-(hydroxymethyl)-3-pyridinyl]-2-methoxypyridine-3-carboxamide
CID 164536035
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide
CID 164535978
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(6-oxo-1H-pyridin-3-yl)pyridine-3-carboxamide
CID 164536020
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1,3-oxazol-2-yl)pyridine-3-carboxamide
CID 164536007
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide
CID 164536059
ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
CID 156794230
[4-[3-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-5-[(4-chlorophenyl)methylcarbamoyl]-6-methoxy-2-pyridinyl]cyclohexyl] benzoate
CID 167121772
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide
CID 164536039
4-(1-acetylpiperidin-4-yl)oxy-N-[(4-chlorophenyl)methyl]-5-(1,2-thiazol-3-yl)pyridine-2-carboxamide
CID 167154116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate (CID 167121848) is methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate is COC(=O)N1CCC(Oc2cc(C(=O)NCc3ccc(Cl)cc3)c(OC)nc2C(=O)NNC(=O)C2CC2)CC1.
What is the InChIKey of methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is QQAULXFKXSXSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O7/c1-37-25-19(23(34)28-14-15-3-7-17(27)8-4-15)13-20(39-18-9-11-32(12-10-18)26(36)38-2)21(29-25)24(35)31-30-22(33)16-5-6-16/h3-4,7-8,13,16,18H,5-6,9-12,14H2,1-2H3,(H,28,34)(H,30,33)(H,31,35).
What are the key properties of methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate?
methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 560.01 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 167121848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).