1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid

C28H36N3O4+ — CID 177029425

IUPAC1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid
SMILESCC12OCCc3cccc(c31)C(C(=O)O)[N+]21CC(OCCCCCC2CCc3cccnc3N2)C1
InChIInChI=1S/C28H35N3O4/c1-28-24-19(13-16-35-28)7-5-10-23(24)25(27(32)33)31(28)17-22(18-31)34-15-4-2-3-9-21-12-11-20-8-6-14-29-26(20)30-21/h5-8,10,14,21-22,25H,2-4,9,11-13,15-18H2,1H3,(H-,29,30,32,33)/p+1
InChIKeyNFXVNNMTDCHRNH-UHFFFAOYSA-O
MW478.61 g/mol
LogP4.17
Rot. Bonds8

About 1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid

1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid (PubChem CID 177029425) has the molecular formula C28H36N3O4+ and a molecular weight of 478.61 g/mol. Its IUPAC name is 1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid
PubChem CID177029425
Molecular FormulaC28H36N3O4+
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC Name1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid
SMILESCC12OCCc3cccc(c31)C(C(=O)O)[N+]21CC(OCCCCCC2CCc3cccnc3N2)C1
InChIInChI=1S/C28H35N3O4/c1-28-24-19(13-16-35-28)7-5-10-23(24)25(27(32)33)31(28)17-22(18-31)34-15-4-2-3-9-21-12-11-20-8-6-14-29-26(20)30-21/h5-8,10,14,21-22,25H,2-4,9,11-13,15-18H2,1H3,(H-,29,30,32,33)/p+1
InChIKeyNFXVNNMTDCHRNH-UHFFFAOYSA-O
XLogP4.17
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid?
The IUPAC name of 1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid (CID 177029425) is 1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid.
What is the SMILES notation for 1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid?
The canonical SMILES for 1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid is CC12OCCc3cccc(c31)C(C(=O)O)[N+]21CC(OCCCCCC2CCc3cccnc3N2)C1.
What is the InChIKey of 1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid?
The InChIKey is NFXVNNMTDCHRNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35N3O4/c1-28-24-19(13-16-35-28)7-5-10-23(24)25(27(32)33)31(28)17-22(18-31)34-15-4-2-3-9-21-12-11-20-8-6-14-29-26(20)30-21/h5-8,10,14,21-22,25H,2-4,9,11-13,15-18H2,1H3,(H-,29,30,32,33)/p+1.
What are the key properties of 1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid?
1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid has a molecular weight of 478.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3'-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]spiro[11-oxa-2-azoniatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,1'-azetidin-1-ium]-3-carboxylic acid is sourced from PubChem (CID 177029425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).