(11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate

C18H21NO4 — CID 58165477

IUPAC(11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate
SMILESC=CC(=O)N1C(=O)C2C3CC(C4C5CC(OC(C)=O)C(C5)C34)C21
InChIInChI=1S/C18H21NO4/c1-3-13(21)19-17-11-6-10(16(17)18(19)22)15-9-4-8(14(11)15)5-12(9)23-7(2)20/h3,8-12,14-17H,1,4-6H2,2H3
InChIKeyMJQNERDMFCBZKY-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.38
Rot. Bonds2

About (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate

(11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate (PubChem CID 58165477) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate.

Molecular Properties

Compound Name(11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate
PubChem CID58165477
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate
SMILESC=CC(=O)N1C(=O)C2C3CC(C4C5CC(OC(C)=O)C(C5)C34)C21
InChIInChI=1S/C18H21NO4/c1-3-13(21)19-17-11-6-10(16(17)18(19)22)15-9-4-8(14(11)15)5-12(9)23-7(2)20/h3,8-12,14-17H,1,4-6H2,2H3
InChIKeyMJQNERDMFCBZKY-UHFFFAOYSA-N
XLogP1.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate
CID 58165611
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
CID 58667668
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
[2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate
CID 66795966
(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718
(10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate
CID 89025948
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
CID 15712219
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 148821501
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene
CID 145491453
[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
CID 124920048

Frequently Asked Questions

What is the IUPAC name of (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate?
The IUPAC name of (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate (CID 58165477) is (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate.
What is the SMILES notation for (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate?
The canonical SMILES for (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate is C=CC(=O)N1C(=O)C2C3CC(C4C5CC(OC(C)=O)C(C5)C34)C21.
What is the InChIKey of (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate?
The InChIKey is MJQNERDMFCBZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-13(21)19-17-11-6-10(16(17)18(19)22)15-9-4-8(14(11)15)5-12(9)23-7(2)20/h3,8-12,14-17H,1,4-6H2,2H3.
What are the key properties of (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate?
(11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate has a molecular weight of 315.37 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate is sourced from PubChem (CID 58165477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).