1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C33H38N4O6 — CID 10841081

IUPAC1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H38N4O6/c1-23-9-18-36(40)21-25(23)20-34-14-12-27(13-15-34)43-28-7-8-29(31(19-28)41-2)32(38)35-16-10-26(11-17-35)37-30-6-4-3-5-24(30)22-42-33(37)39/h3-9,18-19,21,26-27H,10-17,20,22H2,1-2H3
InChIKeyGYAHVWAMDVYWNR-UHFFFAOYSA-N
MW586.69 g/mol
LogP4.44
Rot. Bonds7

About 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10841081) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID10841081
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Name1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H38N4O6/c1-23-9-18-36(40)21-25(23)20-34-14-12-27(13-15-34)43-28-7-8-29(31(19-28)41-2)32(38)35-16-10-26(11-17-35)37-30-6-4-3-5-24(30)22-42-33(37)39/h3-9,18-19,21,26-27H,10-17,20,22H2,1-2H3
InChIKeyGYAHVWAMDVYWNR-UHFFFAOYSA-N
XLogP4.44
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[1-[(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10555563
1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride
CID 157010696
1-[1-[4-[1-[(2,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10722297
1-[1-[4-[1-[(2,6-diethyl-4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70063750
1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70107219
1-[1-(4-hydroxy-2-methoxybenzoyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70065555
1-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-5-methyl-4H-3,1-benzoxazin-2-one
CID 70107033
1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 19690949
1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10454139
3-amino-1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 18960742
ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
CID 19030985
N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide
CID 70103716

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10841081) is 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is GYAHVWAMDVYWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-23-9-18-36(40)21-25(23)20-34-14-12-27(13-15-34)43-28-7-8-29(31(19-28)41-2)32(38)35-16-10-26(11-17-35)37-30-6-4-3-5-24(30)22-42-33(37)39/h3-9,18-19,21,26-27H,10-17,20,22H2,1-2H3.
What are the key properties of 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 586.69 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10841081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).