4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid

C23H24N3O3+ — CID 169208634

IUPAC4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid
SMILESC[n+]1ccc2nc3c(cc2c1)COc1cc2c(cc1-3)CCCN2CCCC(=O)O
InChIInChI=1S/C23H23N3O3/c1-25-9-6-19-16(13-25)10-17-14-29-21-12-20-15(11-18(21)23(17)24-19)4-2-7-26(20)8-3-5-22(27)28/h6,9-13H,2-5,7-8,14H2,1H3/p+1
InChIKeyKVLRJRBWEPTJQI-UHFFFAOYSA-O
MW390.46 g/mol
LogP3.24
Rot. Bonds4

About 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid

4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid (PubChem CID 169208634) has the molecular formula C23H24N3O3+ and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid.

Molecular Properties

Compound Name4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid
PubChem CID169208634
Molecular FormulaC23H24N3O3+
Molecular Weight390.46 g/mol
Exact Mass390.18
IUPAC Name4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid
SMILESC[n+]1ccc2nc3c(cc2c1)COc1cc2c(cc1-3)CCCN2CCCC(=O)O
InChIInChI=1S/C23H23N3O3/c1-25-9-6-19-16(13-25)10-17-14-29-21-12-20-15(11-18(21)23(17)24-19)4-2-7-26(20)8-3-5-22(27)28/h6,9-13H,2-5,7-8,14H2,1H3/p+1
InChIKeyKVLRJRBWEPTJQI-UHFFFAOYSA-O
XLogP3.24
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,7,18,18,20-pentamethyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2(11),3,5,7,9,14,16(21)-octaen-17-yl)butanoic acid
CID 164798304
4-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)butanoic acid
CID 3669719
5-oxo-5-(1-propyl-3,4-dihydro-2H-quinolin-7-yl)pentanoic acid
CID 82263541
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717
8-(3,4-dihydro-2H-quinolin-1-yl)-N,N-dimethyloctan-1-amine
CID 13472133
6-(3,4-dihydro-2H-quinolin-1-yl)-N,N-dimethylhexan-1-amine
CID 13472124
4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid;4-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164974993
2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid
CID 126691787
7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 139476766
5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid
CID 122650863
4-[3,4-dihydro-2H-quinoline-1-carbonyl(methyl)amino]butanoic acid
CID 43329794
4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
CID 119994278

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid?
The IUPAC name of 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid (CID 169208634) is 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid.
What is the SMILES notation for 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid?
The canonical SMILES for 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid is C[n+]1ccc2nc3c(cc2c1)COc1cc2c(cc1-3)CCCN2CCCC(=O)O.
What is the InChIKey of 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid?
The InChIKey is KVLRJRBWEPTJQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O3/c1-25-9-6-19-16(13-25)10-17-14-29-21-12-20-15(11-18(21)23(17)24-19)4-2-7-26(20)8-3-5-22(27)28/h6,9-13H,2-5,7-8,14H2,1H3/p+1.
What are the key properties of 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid?
4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid is sourced from PubChem (CID 169208634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).