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

C28H33N2O3+ — CID 164798304

IUPAC4-(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
SMILESCc1ccc2c(c1)cc1c([n+]2C)-c2cc3c(cc2OC1)N(CCCC(=O)O)C(C)(C)CC3C
InChIInChI=1S/C28H32N2O3/c1-17-8-9-23-19(11-17)12-20-16-33-25-14-24-21(13-22(25)27(20)29(23)5)18(2)15-28(3,4)30(24)10-6-7-26(31)32/h8-9,11-14,18H,6-7,10,15-16H2,1-5H3/p+1
InChIKeyIYEJIMOPRFCONS-UHFFFAOYSA-O
MW445.58 g/mol
LogP5.49
Rot. Bonds4

About 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

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 (PubChem CID 164798304) has the molecular formula C28H33N2O3+ and a molecular weight of 445.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID164798304
Molecular FormulaC28H33N2O3+
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name4-(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
SMILESCc1ccc2c(c1)cc1c([n+]2C)-c2cc3c(cc2OC1)N(CCCC(=O)O)C(C)(C)CC3C
InChIInChI=1S/C28H32N2O3/c1-17-8-9-23-19(11-17)12-20-16-33-25-14-24-21(13-22(25)27(20)29(23)5)18(2)15-28(3,4)30(24)10-6-7-26(31)32/h8-9,11-14,18H,6-7,10,15-16H2,1-5H3/p+1
InChIKeyIYEJIMOPRFCONS-UHFFFAOYSA-O
XLogP5.49
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 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-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 135150440
4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 98053154
4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164531704
4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid
CID 142382159
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
4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164531724
1,2,2,4,6-pentamethyl-3,4-dihydroquinoline
CID 14387761
ethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethylspiro[1H-2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
CID 129147759
[1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate
CID 57307043
2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline
CID 70544218
4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid
CID 153280605
2-(7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetic acid
CID 133219815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)cc1c([n+]2C)-c2cc3c(cc2OC1)N(CCCC(=O)O)C(C)(C)CC3C.
What is the InChIKey of 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?
The InChIKey is IYEJIMOPRFCONS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N2O3/c1-17-8-9-23-19(11-17)12-20-16-33-25-14-24-21(13-22(25)27(20)29(23)5)18(2)15-28(3,4)30(24)10-6-7-26(31)32/h8-9,11-14,18H,6-7,10,15-16H2,1-5H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 445.58 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164798304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).