(7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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

C24H32N6O3 — CID 166177998

IUPAC(7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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)N[C@H](C)CCCCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C24H32N6O3/c1-5-30-17(3)19-13-18(21(32-4)14-26-19)20-15-29-11-10-25-22(29)23(28-20)33-12-8-6-7-9-16(2)27-24(30)31/h10-11,13-17H,5-9,12H2,1-4H3,(H,27,31)/t16-,17-/m1/s1
InChIKeyPPNNNDAKOFHEBF-IAGOWNOFSA-N
MW452.56 g/mol
LogP4.23
Rot. Bonds2

About (7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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 166177998) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is (7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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 CID166177998
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name(7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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)N[C@H](C)CCCCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C24H32N6O3/c1-5-30-17(3)19-13-18(21(32-4)14-26-19)20-15-29-11-10-25-22(29)23(28-20)33-12-8-6-7-9-16(2)27-24(30)31/h10-11,13-17H,5-9,12H2,1-4H3,(H,27,31)/t16-,17-/m1/s1
InChIKeyPPNNNDAKOFHEBF-IAGOWNOFSA-N
XLogP4.23
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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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Launch Full Analysis

Related Compounds

(7R)-11-cyclopropyl-8-ethyl-3-methoxy-7-methyl-17-oxa-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 175757470
(7R,11S)-8-ethyl-3-methoxy-7-methyl-11-(trifluoromethyl)-17-oxa-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 163278759
(7R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-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 175757523
(7R,11S)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-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 166177995
(7R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoro-1-hydroxypropyl)-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 163278210
(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one
CID 166178011
(7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-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 167047266
(7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 174004837
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 163278363
(7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one
CID 163278223
(7R)-8-ethyl-7-methyl-11-(1,2-oxazol-3-yl)-17-oxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 166178010
(7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 167047203

Frequently Asked Questions

What is the IUPAC name of (7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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 166177998) is (7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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)N[C@H](C)CCCCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C.
What is the InChIKey of (7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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 PPNNNDAKOFHEBF-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-5-30-17(3)19-13-18(21(32-4)14-26-19)20-15-29-11-10-25-22(29)23(28-20)33-12-8-6-7-9-16(2)27-24(30)31/h10-11,13-17H,5-9,12H2,1-4H3,(H,27,31)/t16-,17-/m1/s1.
What are the key properties of (7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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 452.56 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-17-oxa-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 166177998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).