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

C26H32N4O6 — CID 171386485

IUPAC2-[(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
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(CC(N)=O)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C26H32N4O6/c1-34-23-12-17-4-8-22(23)35-16-26(33)29-20-14-30(15-24(27)31)11-10-21(20)36-19-6-2-18(3-7-19)13-28-25(32)9-5-17/h2-4,6-8,12,20-21H,5,9-11,13-16H2,1H3,(H2,27,31)(H,28,32)(H,29,33)/t20-,21-/m1/s1
InChIKeyHUPYXLDJLAMUNG-NHCUHLMSSA-N
MW496.56 g/mol
LogP0.76
Rot. Bonds3

About 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

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 (PubChem CID 171386485) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID171386485
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name2-[(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
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(CC(N)=O)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C26H32N4O6/c1-34-23-12-17-4-8-22(23)35-16-26(33)29-20-14-30(15-24(27)31)11-10-21(20)36-19-6-2-18(3-7-19)13-28-25(32)9-5-17/h2-4,6-8,12,20-21H,5,9-11,13-16H2,1H3,(H2,27,31)(H,28,32)(H,29,33)/t20-,21-/m1/s1
InChIKeyHUPYXLDJLAMUNG-NHCUHLMSSA-N
XLogP0.76
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
(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
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-[5-(2-aminoethyl)-2-fluorobenzoyl]-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;hydrochloride
CID 171712414
(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-(1,3-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ccc1OCC(=O)N[C@@H]1CN(CC(N)=O)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.
What is the InChIKey of 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?
The InChIKey is HUPYXLDJLAMUNG-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-34-23-12-17-4-8-22(23)35-16-26(33)29-20-14-30(15-24(27)31)11-10-21(20)36-19-6-2-18(3-7-19)13-28-25(32)9-5-17/h2-4,6-8,12,20-21H,5,9-11,13-16H2,1H3,(H2,27,31)(H,28,32)(H,29,33)/t20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.56 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171386485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).