(7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

C22H28N6O4 — CID 166177996

IUPAC(7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)NCCCOCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C22H28N6O4/c1-4-28-15(2)17-12-16(19(30-3)13-25-17)18-14-27-8-7-23-20(27)21(26-18)32-11-10-31-9-5-6-24-22(28)29/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,24,29)/t15-/m1/s1
InChIKeyLUBTWWYSOKDJOR-OAHLLOKOSA-N
MW440.50 g/mol
LogP2.69
Rot. Bonds2

About (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

(7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (PubChem CID 166177996) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.

Molecular Properties

Compound Name(7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
PubChem CID166177996
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name(7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)NCCCOCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C22H28N6O4/c1-4-28-15(2)17-12-16(19(30-3)13-25-17)18-14-27-8-7-23-20(27)21(26-18)32-11-10-31-9-5-6-24-22(28)29/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,24,29)/t15-/m1/s1
InChIKeyLUBTWWYSOKDJOR-OAHLLOKOSA-N
XLogP2.69
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The IUPAC name of (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (CID 166177996) is (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.
What is the SMILES notation for (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The canonical SMILES for (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is CCN1C(=O)NCCCOCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C.
What is the InChIKey of (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The InChIKey is LUBTWWYSOKDJOR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-4-28-15(2)17-12-16(19(30-3)13-25-17)18-14-27-8-7-23-20(27)21(26-18)32-11-10-31-9-5-6-24-22(28)29/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,24,29)/t15-/m1/s1.
What are the key properties of (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
(7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one has a molecular weight of 440.50 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is sourced from PubChem (CID 166177996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).