20-methyl-7-(oxan-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(21),18-octaen-14-one

C25H24N4O2 — CID 46889346

IUPAC20-methyl-7-(oxan-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(21),18-octaen-14-one
SMILESCn1ncc2c1CCc1c-2c2c(c3c1[nH]c1ccc(C4CCCCO4)cc13)CNC2=O
InChIInChI=1S/C25H24N4O2/c1-29-19-8-6-14-21(16(19)12-27-29)23-17(11-26-25(23)30)22-15-10-13(20-4-2-3-9-31-20)5-7-18(15)28-24(14)22/h5,7,10,12,20,28H,2-4,6,8-9,11H2,1H3,(H,26,30)
InChIKeyXDDKJJLWQBEZES-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.31
Rot. Bonds1

About 20-methyl-7-(oxan-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(21),18-octaen-14-one

20-methyl-7-(oxan-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(21),18-octaen-14-one (PubChem CID 46889346) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 20-methyl-7-(oxan-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(21),18-octaen-14-one.

Molecular Properties

Compound Name20-methyl-7-(oxan-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(21),18-octaen-14-one
PubChem CID46889346
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name20-methyl-7-(oxan-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(21),18-octaen-14-one
SMILESCn1ncc2c1CCc1c-2c2c(c3c1[nH]c1ccc(C4CCCCO4)cc13)CNC2=O
InChIInChI=1S/C25H24N4O2/c1-29-19-8-6-14-21(16(19)12-27-29)23-17(11-26-25(23)30)22-15-10-13(20-4-2-3-9-31-20)5-7-18(15)28-24(14)22/h5,7,10,12,20,28H,2-4,6,8-9,11H2,1H3,(H,26,30)
InChIKeyXDDKJJLWQBEZES-UHFFFAOYSA-N
XLogP4.31
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 20-methyl-7-(oxan-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(21),18-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-7-(oxan-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(21),18-octaen-14-one?
The IUPAC name of 20-methyl-7-(oxan-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(21),18-octaen-14-one (CID 46889346) is 20-methyl-7-(oxan-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(21),18-octaen-14-one.
What is the SMILES notation for 20-methyl-7-(oxan-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(21),18-octaen-14-one?
The canonical SMILES for 20-methyl-7-(oxan-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(21),18-octaen-14-one is Cn1ncc2c1CCc1c-2c2c(c3c1[nH]c1ccc(C4CCCCO4)cc13)CNC2=O.
What is the InChIKey of 20-methyl-7-(oxan-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(21),18-octaen-14-one?
The InChIKey is XDDKJJLWQBEZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-29-19-8-6-14-21(16(19)12-27-29)23-17(11-26-25(23)30)22-15-10-13(20-4-2-3-9-31-20)5-7-18(15)28-24(14)22/h5,7,10,12,20,28H,2-4,6,8-9,11H2,1H3,(H,26,30).
What are the key properties of 20-methyl-7-(oxan-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(21),18-octaen-14-one?
20-methyl-7-(oxan-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(21),18-octaen-14-one has a molecular weight of 412.49 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-7-(oxan-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(21),18-octaen-14-one is sourced from PubChem (CID 46889346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).