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

C46H57NO4 — CID 146342296

IUPAC6-[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
SMILESC=CC(=O)OCCCCCCC1(CCCCCCOC(=O)C=C)c2cc(C)cc3c2N2c4c(cc(C)cc4C(C)(C)c4cc(C)cc1c42)C3(C)C
InChIInChI=1S/C46H57NO4/c1-10-39(48)50-22-18-14-12-16-20-46(21-17-13-15-19-23-51-40(49)11-2)37-28-31(4)26-35-42(37)47-41-33(44(35,6)7)24-30(3)25-34(41)45(8,9)36-27-32(5)29-38(46)43(36)47/h10-11,24-29H,1-2,12-23H2,3-9H3
InChIKeyNUVKPZBDLMJNOB-UHFFFAOYSA-N
MW687.96 g/mol
LogP11.32
Rot. Bonds16

About 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

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 (PubChem CID 146342296) has the molecular formula C46H57NO4 and a molecular weight of 687.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID146342296
Molecular FormulaC46H57NO4
Molecular Weight687.96 g/mol
Exact Mass687.43
IUPAC Name6-[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
SMILESC=CC(=O)OCCCCCCC1(CCCCCCOC(=O)C=C)c2cc(C)cc3c2N2c4c(cc(C)cc4C(C)(C)c4cc(C)cc1c42)C3(C)C
InChIInChI=1S/C46H57NO4/c1-10-39(48)50-22-18-14-12-16-20-46(21-17-13-15-19-23-51-40(49)11-2)37-28-31(4)26-35-42(37)47-41-33(44(35,6)7)24-30(3)25-34(41)45(8,9)36-27-32(5)29-38(46)43(36)47/h10-11,24-29H,1-2,12-23H2,3-9H3
InChIKeyNUVKPZBDLMJNOB-UHFFFAOYSA-N
XLogP11.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.96
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-[2-[10-(4-methylphenyl)anthracen-9-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419462
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419448
6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate
CID 123283995
3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate
CID 86606152
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
decyl prop-2-enoate
CID 162172023
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCCCC1(CCCCCCOC(=O)C=C)c2cc(C)cc3c2N2c4c(cc(C)cc4C(C)(C)c4cc(C)cc1c42)C3(C)C.
What is the InChIKey of 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?
The InChIKey is NUVKPZBDLMJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57NO4/c1-10-39(48)50-22-18-14-12-16-20-46(21-17-13-15-19-23-51-40(49)11-2)37-28-31(4)26-35-42(37)47-41-33(44(35,6)7)24-30(3)25-34(41)45(8,9)36-27-32(5)29-38(46)43(36)47/h10-11,24-29H,1-2,12-23H2,3-9H3.
What are the key properties of 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?
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 has a molecular weight of 687.96 g/mol, XLogP of 11.32, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146342296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).