19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C28H28N4O2 — CID 46889323

IUPAC19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESC=CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C28H28N4O2/c1-3-11-32-22-10-7-16(23-6-4-5-12-34-23)13-18(22)25-19-14-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)15-31(2)30-21/h3,7,10,13,15,23H,1,4-6,8-9,11-12,14H2,2H3,(H,29,33)
InChIKeyGKJXGTUYSYXWBQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.96
Rot. Bonds3

About 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 46889323) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID46889323
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESC=CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C28H28N4O2/c1-3-11-32-22-10-7-16(23-6-4-5-12-34-23)13-18(22)25-19-14-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)15-31(2)30-21/h3,7,10,13,15,23H,1,4-6,8-9,11-12,14H2,2H3,(H,29,33)
InChIKeyGKJXGTUYSYXWBQ-UHFFFAOYSA-N
XLogP4.96
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 46889323) is 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is C=CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is GKJXGTUYSYXWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-3-11-32-22-10-7-16(23-6-4-5-12-34-23)13-18(22)25-19-14-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)15-31(2)30-21/h3,7,10,13,15,23H,1,4-6,8-9,11-12,14H2,2H3,(H,29,33).
What are the key properties of 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 452.56 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-7-(oxan-2-yl)-3-prop-2-enyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 46889323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).