1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C36H44N4O6 — CID 10817776

IUPAC1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCCc1c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)c(C)cc(C)[n+]1[O-]
InChIInChI=1S/C36H44N4O6/c1-5-32-31(24(2)20-25(3)40(32)43)22-37-16-14-28(15-17-37)46-29-10-11-30(34(21-29)44-4)35(41)38-18-12-27(13-19-38)39-33-9-7-6-8-26(33)23-45-36(39)42/h6-11,20-21,27-28H,5,12-19,22-23H2,1-4H3
InChIKeyUMYSZUCCPHMZDA-UHFFFAOYSA-N
MW628.77 g/mol
LogP5.31
Rot. Bonds8

About 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-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-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10817776) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-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-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID10817776
Molecular FormulaC36H44N4O6
Molecular Weight628.77 g/mol
Exact Mass628.33
IUPAC Name1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCCc1c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)c(C)cc(C)[n+]1[O-]
InChIInChI=1S/C36H44N4O6/c1-5-32-31(24(2)20-25(3)40(32)43)22-37-16-14-28(15-17-37)46-29-10-11-30(34(21-29)44-4)35(41)38-18-12-27(13-19-38)39-33-9-7-6-8-26(33)23-45-36(39)42/h6-11,20-21,27-28H,5,12-19,22-23H2,1-4H3
InChIKeyUMYSZUCCPHMZDA-UHFFFAOYSA-N
XLogP5.31
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-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-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10817776) is 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-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-ethyl-4,6-dimethyl-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-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is CCc1c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)c(C)cc(C)[n+]1[O-].
What is the InChIKey of 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-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 UMYSZUCCPHMZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O6/c1-5-32-31(24(2)20-25(3)40(32)43)22-37-16-14-28(15-17-37)46-29-10-11-30(34(21-29)44-4)35(41)38-18-12-27(13-19-38)39-33-9-7-6-8-26(33)23-45-36(39)42/h6-11,20-21,27-28H,5,12-19,22-23H2,1-4H3.
What are the key properties of 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-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-ethyl-4,6-dimethyl-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 628.77 g/mol, XLogP of 5.31, 8 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-ethyl-4,6-dimethyl-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 10817776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).