1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid

C25H31N6O5+ — CID 141254991

IUPAC1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1C[N+](C)(C(=O)O)C1)c1nnc(-c2ccc3cnccc3n2)o1
InChIInChI=1S/C25H30N6O5/c1-3-18(32)7-5-4-6-8-20(28-22(33)17-14-31(2,15-17)25(34)35)23-29-30-24(36-23)21-10-9-16-13-26-12-11-19(16)27-21/h9-13,17,20H,3-8,14-15H2,1-2H3,(H-,28,33,34,35)/p+1/t17?,20-,31?/m0/s1
InChIKeyFLCYVMBHOUYNRM-ONGQFPMISA-O
MW495.56 g/mol
LogP3.52
Rot. Bonds11

About 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid

1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid (PubChem CID 141254991) has the molecular formula C25H31N6O5+ and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid
PubChem CID141254991
Molecular FormulaC25H31N6O5+
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1C[N+](C)(C(=O)O)C1)c1nnc(-c2ccc3cnccc3n2)o1
InChIInChI=1S/C25H30N6O5/c1-3-18(32)7-5-4-6-8-20(28-22(33)17-14-31(2,15-17)25(34)35)23-29-30-24(36-23)21-10-9-16-13-26-12-11-19(16)27-21/h9-13,17,20H,3-8,14-15H2,1-2H3,(H-,28,33,34,35)/p+1/t17?,20-,31?/m0/s1
InChIKeyFLCYVMBHOUYNRM-ONGQFPMISA-O
XLogP3.52
TPSA148.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid (CID 141254991) is 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid is CCC(=O)CCCCC[C@H](NC(=O)C1C[N+](C)(C(=O)O)C1)c1nnc(-c2ccc3cnccc3n2)o1.
What is the InChIKey of 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid?
The InChIKey is FLCYVMBHOUYNRM-ONGQFPMISA-O. The full InChI is InChI=1S/C25H30N6O5/c1-3-18(32)7-5-4-6-8-20(28-22(33)17-14-31(2,15-17)25(34)35)23-29-30-24(36-23)21-10-9-16-13-26-12-11-19(16)27-21/h9-13,17,20H,3-8,14-15H2,1-2H3,(H-,28,33,34,35)/p+1/t17?,20-,31?/m0/s1.
What are the key properties of 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid?
1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid has a molecular weight of 495.56 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(1S)-1-[5-(1,6-naphthyridin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]azetidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 141254991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).