(2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

C31H33N3O6 — CID 155916686

IUPAC(2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(N4CCOCC4)cc3)C[C@@H]21
InChIInChI=1S/C31H33N3O6/c1-38-27-10-6-22-17-29(27)40-28-16-20(2-9-26(28)35)3-11-30(36)32-25-19-34(18-24(22)25)31(37)21-4-7-23(8-5-21)33-12-14-39-15-13-33/h2,4-10,16-17,24-25,35H,3,11-15,18-19H2,1H3,(H,32,36)/t24-,25+/m0/s1
InChIKeyDOCASCGZLKAPQR-LOSJGSFVSA-N
MW543.62 g/mol
LogP3.70
Rot. Bonds3

About (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

(2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (PubChem CID 155916686) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.

Molecular Properties

Compound Name(2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
PubChem CID155916686
Molecular FormulaC31H33N3O6
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name(2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(N4CCOCC4)cc3)C[C@@H]21
InChIInChI=1S/C31H33N3O6/c1-38-27-10-6-22-17-29(27)40-28-16-20(2-9-26(28)35)3-11-30(36)32-25-19-34(18-24(22)25)31(37)21-4-7-23(8-5-21)33-12-14-39-15-13-33/h2,4-10,16-17,24-25,35H,3,11-15,18-19H2,1H3,(H,32,36)/t24-,25+/m0/s1
InChIKeyDOCASCGZLKAPQR-LOSJGSFVSA-N
XLogP3.70
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one with MolForge

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Related Compounds

(2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155916938
(2R,6S)-14-hydroxy-18-methoxy-4-(3-methylimidazole-4-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155918693
(2R,6S)-14-hydroxy-18-methoxy-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155915719
(2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride
CID 155971533
(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155912065
(2R,6S)-14-hydroxy-18-methoxy-4-[2-(3-methoxyphenoxy)acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155911113
(2R,6S)-14-hydroxy-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155913964
(3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502531
(2R,6S)-14-hydroxy-4-(oxane-4-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155916554
(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131917045
(2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155919213
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 56900540

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The IUPAC name of (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (CID 155916686) is (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.
What is the SMILES notation for (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The canonical SMILES for (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(N4CCOCC4)cc3)C[C@@H]21.
What is the InChIKey of (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The InChIKey is DOCASCGZLKAPQR-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-38-27-10-6-22-17-29(27)40-28-16-20(2-9-26(28)35)3-11-30(36)32-25-19-34(18-24(22)25)31(37)21-4-7-23(8-5-21)33-12-14-39-15-13-33/h2,4-10,16-17,24-25,35H,3,11-15,18-19H2,1H3,(H,32,36)/t24-,25+/m0/s1.
What are the key properties of (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
(2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one has a molecular weight of 543.62 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is sourced from PubChem (CID 155916686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).