N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide

C36H45N5O4 — CID 139370884

IUPACN-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCCCCNc2ccccc2)C1
InChIInChI=1S/C36H45N5O4/c1-40-24-31(29-15-18-37-21-30(29)36(40)43)26-19-33(44-2)32(34(20-26)45-3)25-41-22-27(23-41)35(42)39-17-12-7-5-4-6-11-16-38-28-13-9-8-10-14-28/h8-10,13-15,18-21,24,27,38H,4-7,11-12,16-17,22-23,25H2,1-3H3,(H,39,42)
InChIKeyMBZXJMIMFNPTOA-UHFFFAOYSA-N
MW611.79 g/mol
LogP5.62
Rot. Bonds16

About N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide

N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide (PubChem CID 139370884) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide
PubChem CID139370884
Molecular FormulaC36H45N5O4
Molecular Weight611.79 g/mol
Exact Mass611.35
IUPAC NameN-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCCCCNc2ccccc2)C1
InChIInChI=1S/C36H45N5O4/c1-40-24-31(29-15-18-37-21-30(29)36(40)43)26-19-33(44-2)32(34(20-26)45-3)25-41-22-27(23-41)35(42)39-17-12-7-5-4-6-11-16-38-28-13-9-8-10-14-28/h8-10,13-15,18-21,24,27,38H,4-7,11-12,16-17,22-23,25H2,1-3H3,(H,39,42)
InChIKeyMBZXJMIMFNPTOA-UHFFFAOYSA-N
XLogP5.62
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide?
The IUPAC name of N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide (CID 139370884) is N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide?
The canonical SMILES for N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCCCCNc2ccccc2)C1.
What is the InChIKey of N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide?
The InChIKey is MBZXJMIMFNPTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O4/c1-40-24-31(29-15-18-37-21-30(29)36(40)43)26-19-33(44-2)32(34(20-26)45-3)25-41-22-27(23-41)35(42)39-17-12-7-5-4-6-11-16-38-28-13-9-8-10-14-28/h8-10,13-15,18-21,24,27,38H,4-7,11-12,16-17,22-23,25H2,1-3H3,(H,39,42).
What are the key properties of N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide?
N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide has a molecular weight of 611.79 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-anilinooctyl)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 139370884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).