(3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

C26H28N4O6 — CID 164690052

IUPAC(3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
SMILESCOc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(c3ncco3)CC[C@H]1O2
InChIInChI=1S/C26H28N4O6/c1-16-3-4-17-11-22(16)35-15-24(31)28-13-18-5-6-19(12-23(18)33-2)36-21-7-9-30(26-27-8-10-34-26)14-20(21)29-25(17)32/h3-6,8,10-12,20-21H,7,9,13-15H2,1-2H3,(H,28,31)(H,29,32)/t20-,21+/m0/s1
InChIKeyDNHWZYHWDACVRR-LEWJYISDSA-N
MW492.53 g/mol
LogP2.46
Rot. Bonds2

About (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

(3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (PubChem CID 164690052) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.

Molecular Properties

Compound Name(3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
PubChem CID164690052
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name(3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
SMILESCOc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(c3ncco3)CC[C@H]1O2
InChIInChI=1S/C26H28N4O6/c1-16-3-4-17-11-22(16)35-15-24(31)28-13-18-5-6-19(12-23(18)33-2)36-21-7-9-30(26-27-8-10-34-26)14-20(21)29-25(17)32/h3-6,8,10-12,20-21H,7,9,13-15H2,1-2H3,(H,28,31)(H,29,32)/t20-,21+/m0/s1
InChIKeyDNHWZYHWDACVRR-LEWJYISDSA-N
XLogP2.46
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione with MolForge

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Related Compounds

(3R,8S)-22-methoxy-14-methyl-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 165426067
(3R,8S)-6-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-22-methoxy-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164699266
(3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164699431
(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164700153
(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 163307958
(3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164698767
(3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164690676
3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile
CID 163309599
(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 163310737
(3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164690978
(3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164692284
2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile
CID 169419337

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?
The IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (CID 164690052) is (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.
What is the SMILES notation for (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?
The canonical SMILES for (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(c3ncco3)CC[C@H]1O2.
What is the InChIKey of (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?
The InChIKey is DNHWZYHWDACVRR-LEWJYISDSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-16-3-4-17-11-22(16)35-15-24(31)28-13-18-5-6-19(12-23(18)33-2)36-21-7-9-30(26-27-8-10-34-26)14-20(21)29-25(17)32/h3-6,8,10-12,20-21H,7,9,13-15H2,1-2H3,(H,28,31)(H,29,32)/t20-,21+/m0/s1.
What are the key properties of (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?
(3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione has a molecular weight of 492.53 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is sourced from PubChem (CID 164690052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).