19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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

C28H30N4O2 — CID 46889886

IUPAC19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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
SMILESCC(C)n1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C28H30N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12,14-15,23H,4-6,8-9,11,13H2,1-3H3,(H,29,33)
InChIKeyAKAUSOQEQIKBNW-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.36
Rot. Bonds2

About 19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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-propan-2-yl-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 46889886) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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-propan-2-yl-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 CID46889886
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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
SMILESCC(C)n1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C28H30N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12,14-15,23H,4-6,8-9,11,13H2,1-3H3,(H,29,33)
InChIKeyAKAUSOQEQIKBNW-UHFFFAOYSA-N
XLogP5.36
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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-propan-2-yl-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 46889886) is 19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CC(C)n1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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 AKAUSOQEQIKBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12,14-15,23H,4-6,8-9,11,13H2,1-3H3,(H,29,33).
What are the key properties of 19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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-propan-2-yl-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 454.57 g/mol, XLogP of 5.36, 2 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-propan-2-yl-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 46889886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).