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

C37H46N4O6 — CID 70063750

IUPAC1-[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
SMILESCCc1cc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)c(CC)[n+]1[O-]
InChIInChI=1S/C37H46N4O6/c1-5-27-21-25(3)32(33(6-2)41(27)44)23-38-17-15-29(16-18-38)47-30-11-12-31(35(22-30)45-4)36(42)39-19-13-28(14-20-39)40-34-10-8-7-9-26(34)24-46-37(40)43/h7-12,21-22,28-29H,5-6,13-20,23-24H2,1-4H3
InChIKeyRLNSNHFMJCBIBH-UHFFFAOYSA-N
MW642.80 g/mol
LogP5.57
Rot. Bonds9

About 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

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 (PubChem CID 70063750) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID70063750
Molecular FormulaC37H46N4O6
Molecular Weight642.80 g/mol
Exact Mass642.34
IUPAC Name1-[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
SMILESCCc1cc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)c(CC)[n+]1[O-]
InChIInChI=1S/C37H46N4O6/c1-5-27-21-25(3)32(33(6-2)41(27)44)23-38-17-15-29(16-18-38)47-30-11-12-31(35(22-30)45-4)36(42)39-19-13-28(14-20-39)40-34-10-8-7-9-26(34)24-46-37(40)43/h7-12,21-22,28-29H,5-6,13-20,23-24H2,1-4H3
InChIKeyRLNSNHFMJCBIBH-UHFFFAOYSA-N
XLogP5.57
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 55.57
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'}

Analyze 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 with MolForge

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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-[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-[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
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-[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
ethyl 5-[3-methoxy-4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentanoate
CID 10553681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)c(CC)[n+]1[O-].
What is the InChIKey of 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?
The InChIKey is RLNSNHFMJCBIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-5-27-21-25(3)32(33(6-2)41(27)44)23-38-17-15-29(16-18-38)47-30-11-12-31(35(22-30)45-4)36(42)39-19-13-28(14-20-39)40-34-10-8-7-9-26(34)24-46-37(40)43/h7-12,21-22,28-29H,5-6,13-20,23-24H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 642.80 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70063750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).