(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

C26H33N3O6 — CID 171385300

IUPAC(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(CCO)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C26H33N3O6/c1-33-24-14-18-4-8-23(24)34-17-26(32)28-21-16-29(12-13-30)11-10-22(21)35-20-6-2-19(3-7-20)15-27-25(31)9-5-18/h2-4,6-8,14,21-22,30H,5,9-13,15-17H2,1H3,(H,27,31)(H,28,32)/t21-,22-/m1/s1
InChIKeyHDKAWEDKWDSXEE-FGZHOGPDSA-N
MW483.57 g/mol
LogP1.27
Rot. Bonds3

About (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (PubChem CID 171385300) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.

Molecular Properties

Compound Name(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
PubChem CID171385300
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(CCO)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C26H33N3O6/c1-33-24-14-18-4-8-23(24)34-17-26(32)28-21-16-29(12-13-30)11-10-22(21)35-20-6-2-19(3-7-20)15-27-25(31)9-5-18/h2-4,6-8,14,21-22,30H,5,9-13,15-17H2,1H3,(H,27,31)(H,28,32)/t21-,22-/m1/s1
InChIKeyHDKAWEDKWDSXEE-FGZHOGPDSA-N
XLogP1.27
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione with MolForge

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Related Compounds

(3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170511968
2-[(3R,8R)-14-methoxy-10,19-dioxo-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaen-6-yl]acetamide
CID 171386485
(3R,8R)-14-methoxy-6-[(3-methylphenyl)methyl]-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 171389471
(3R,8R)-6-[(5-acetylthiophen-3-yl)methyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 171386600
formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 171712429
(3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170510865
(3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170505109
(3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170507761
(3R,8R)-6-[3-(3,4-difluorophenyl)propanoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170508098
(3R,8R)-6-[4-(difluoromethoxy)benzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170512330
(3R,8R)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170505068
(3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170512298

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?
The IUPAC name of (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (CID 171385300) is (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.
What is the SMILES notation for (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?
The canonical SMILES for (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is COc1cc2ccc1OCC(=O)N[C@@H]1CN(CCO)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.
What is the InChIKey of (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?
The InChIKey is HDKAWEDKWDSXEE-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-33-24-14-18-4-8-23(24)34-17-26(32)28-21-16-29(12-13-30)11-10-22(21)35-20-6-2-19(3-7-20)15-27-25(31)9-5-18/h2-4,6-8,14,21-22,30H,5,9-13,15-17H2,1H3,(H,27,31)(H,28,32)/t21-,22-/m1/s1.
What are the key properties of (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?
(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione has a molecular weight of 483.57 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is sourced from PubChem (CID 171385300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).