(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

C32H37N3O5 — CID 171389471

IUPAC(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
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(Cc3cccc(C)c3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C32H37N3O5/c1-22-4-3-5-25(16-22)19-35-15-14-28-27(20-35)34-32(37)21-39-29-12-8-23(17-30(29)38-2)9-13-31(36)33-18-24-6-10-26(40-28)11-7-24/h3-8,10-12,16-17,27-28H,9,13-15,18-21H2,1-2H3,(H,33,36)(H,34,37)/t27-,28-/m1/s1
InChIKeyAQVNMRIGUQCGTE-VSGBNLITSA-N
MW543.66 g/mol
LogP3.78
Rot. Bonds3

About (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

(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 (PubChem CID 171389471) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171389471
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name(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
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(Cc3cccc(C)c3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C32H37N3O5/c1-22-4-3-5-25(16-22)19-35-15-14-28-27(20-35)34-32(37)21-39-29-12-8-23(17-30(29)38-2)9-13-31(36)33-18-24-6-10-26(40-28)11-7-24/h3-8,10-12,16-17,27-28H,9,13-15,18-21H2,1-2H3,(H,33,36)(H,34,37)/t27-,28-/m1/s1
InChIKeyAQVNMRIGUQCGTE-VSGBNLITSA-N
XLogP3.78
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-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
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-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
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
methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate
CID 171388315
(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,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
CID 170503853
(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-(4,6-dimethyl-2-oxo-1H-pyridine-3-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;formic acid
CID 171707276
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2ccc1OCC(=O)N[C@@H]1CN(Cc3cccc(C)c3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.
What is the InChIKey of (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?
The InChIKey is AQVNMRIGUQCGTE-VSGBNLITSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-22-4-3-5-25(16-22)19-35-15-14-28-27(20-35)34-32(37)21-39-29-12-8-23(17-30(29)38-2)9-13-31(36)33-18-24-6-10-26(40-28)11-7-24/h3-8,10-12,16-17,27-28H,9,13-15,18-21H2,1-2H3,(H,33,36)(H,34,37)/t27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.66 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171389471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).