(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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

C35H33N3O6 — CID 164694359

IUPAC(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3cccc(-c4ccccc4)c3)C[C@@H]1NC2=O
InChIInChI=1S/C35H33N3O6/c1-42-31-15-12-26-19-32(31)43-22-33(39)36-20-23-10-13-28(14-11-23)44-30-16-17-38(21-29(30)37-34(26)40)35(41)27-9-5-8-25(18-27)24-6-3-2-4-7-24/h2-15,18-19,29-30H,16-17,20-22H2,1H3,(H,36,39)(H,37,40)/t29-,30+/m0/s1
InChIKeyQRMFMLYMTZZVGO-XZWHSSHBSA-N
MW591.66 g/mol
LogP4.46
Rot. Bonds3

About (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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

(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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 (PubChem CID 164694359) has the molecular formula C35H33N3O6 and a molecular weight of 591.66 g/mol. Its IUPAC name is (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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.

Molecular Properties

Compound Name(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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
PubChem CID164694359
Molecular FormulaC35H33N3O6
Molecular Weight591.66 g/mol
Exact Mass591.24
IUPAC Name(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3cccc(-c4ccccc4)c3)C[C@@H]1NC2=O
InChIInChI=1S/C35H33N3O6/c1-42-31-15-12-26-19-32(31)43-22-33(39)36-20-23-10-13-28(14-11-23)44-30-16-17-38(21-29(30)37-34(26)40)35(41)27-9-5-8-25(18-27)24-6-3-2-4-7-24/h2-15,18-19,29-30H,16-17,20-22H2,1H3,(H,36,39)(H,37,40)/t29-,30+/m0/s1
InChIKeyQRMFMLYMTZZVGO-XZWHSSHBSA-N
XLogP4.46
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3R,8S)-14-methoxy-10,18-dioxo-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-6-carbonyl]benzenesulfonamide
CID 164699605
(3R,8S)-14-methoxy-6-(4-propylthiadiazole-5-carbonyl)-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 164696857
(3S,7S)-5-(cyclopropanecarbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135120296
(3S,7S)-5-(1-ethyl-2-oxopyridine-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135113660
acetic acid;methyl 5-[(3R,8R)-14-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(29),11(32),12,14,16(31),17,19,26(30),27-nonaene-6-carbonyl]pyridine-3-carboxylate
CID 171340155
(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477
(3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-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 164690271
(3R,8S)-23-fluoro-14-methoxy-6-(1-methyl-2-oxopyridine-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 163314296
(3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-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 164698202
(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164698539
N-[5-chloro-2-[(3R,8S)-14-methoxy-10,18-dioxo-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-6-carbonyl]phenyl]propanamide
CID 164700320
(3R,8S)-14-methoxy-6-(5-pyridin-3-ylpentanoyl)-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 164689262

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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?
The IUPAC name of (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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 164694359) is (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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.
What is the SMILES notation for (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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?
The canonical SMILES for (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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 is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3cccc(-c4ccccc4)c3)C[C@@H]1NC2=O.
What is the InChIKey of (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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?
The InChIKey is QRMFMLYMTZZVGO-XZWHSSHBSA-N. The full InChI is InChI=1S/C35H33N3O6/c1-42-31-15-12-26-19-32(31)43-22-33(39)36-20-23-10-13-28(14-11-23)44-30-16-17-38(21-29(30)37-34(26)40)35(41)27-9-5-8-25(18-27)24-6-3-2-4-7-24/h2-15,18-19,29-30H,16-17,20-22H2,1H3,(H,36,39)(H,37,40)/t29-,30+/m0/s1.
What are the key properties of (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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?
(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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 has a molecular weight of 591.66 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-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 is sourced from PubChem (CID 164694359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).