3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate

C33H35NO3 — CID 146342157

IUPAC3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1cc2c3c(c1)C(C)(C)c1cccc4c1N3c1c(cccc1C2(C)C)C4(C)C
InChIInChI=1S/C33H35NO3/c1-8-27(35)37-17-11-16-36-20-18-25-30-26(19-20)33(6,7)24-15-10-13-22-29(24)34(30)28-21(31(22,2)3)12-9-14-23(28)32(25,4)5/h8-10,12-15,18-19H,1,11,16-17H2,2-7H3
InChIKeyAMXQGLIQTYRQBQ-UHFFFAOYSA-N
MW493.65 g/mol
LogP7.57
Rot. Bonds6

About 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate

3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate (PubChem CID 146342157) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate
PubChem CID146342157
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1cc2c3c(c1)C(C)(C)c1cccc4c1N3c1c(cccc1C2(C)C)C4(C)C
InChIInChI=1S/C33H35NO3/c1-8-27(35)37-17-11-16-36-20-18-25-30-26(19-20)33(6,7)24-15-10-13-22-29(24)34(30)28-21(31(22,2)3)12-9-14-23(28)32(25,4)5/h8-10,12-15,18-19H,1,11,16-17H2,2-7H3
InChIKeyAMXQGLIQTYRQBQ-UHFFFAOYSA-N
XLogP7.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate with MolForge

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Related Compounds

6-[5,11,14,14,17,22,22-heptamethyl-8-(6-prop-2-enoyloxyhexyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]hexyl prop-2-enoate
CID 146342296
3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate
CID 135254008
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 121311031
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
[7-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-9,9-dimethylfluoren-2-yl] 3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 118027453
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
3-(2,3-dimethylphenoxy)propyl prop-2-enoate
CID 151952529
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090

Frequently Asked Questions

What is the IUPAC name of 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate?
The IUPAC name of 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate (CID 146342157) is 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate?
The canonical SMILES for 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1cc2c3c(c1)C(C)(C)c1cccc4c1N3c1c(cccc1C2(C)C)C4(C)C.
What is the InChIKey of 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate?
The InChIKey is AMXQGLIQTYRQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO3/c1-8-27(35)37-17-11-16-36-20-18-25-30-26(19-20)33(6,7)24-15-10-13-22-29(24)34(30)28-21(31(22,2)3)12-9-14-23(28)32(25,4)5/h8-10,12-15,18-19H,1,11,16-17H2,2-7H3.
What are the key properties of 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate?
3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate has a molecular weight of 493.65 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate is sourced from PubChem (CID 146342157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).