(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

C25H26N4O5 — CID 155918693

IUPAC(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
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cncn3C)C[C@@H]21
InChIInChI=1S/C25H26N4O5/c1-28-14-26-11-19(28)25(32)29-12-17-16-5-7-21(33-2)23(10-16)34-22-9-15(3-6-20(22)30)4-8-24(31)27-18(17)13-29/h3,5-7,9-11,14,17-18,30H,4,8,12-13H2,1-2H3,(H,27,31)/t17-,18+/m0/s1
InChIKeyPSYGTGFWCUPLMT-ZWKOTPCHSA-N
MW462.51 g/mol
LogP2.60
Rot. Bonds2

About (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

(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 (PubChem CID 155918693) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155918693
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(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
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cncn3C)C[C@@H]21
InChIInChI=1S/C25H26N4O5/c1-28-14-26-11-19(28)25(32)29-12-17-16-5-7-21(33-2)23(10-16)34-22-9-15(3-6-20(22)30)4-8-24(31)27-18(17)13-29/h3,5-7,9-11,14,17-18,30H,4,8,12-13H2,1-2H3,(H,27,31)/t17-,18+/m0/s1
InChIKeyPSYGTGFWCUPLMT-ZWKOTPCHSA-N
XLogP2.60
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 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-(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
(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-(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-[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
(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
(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
(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-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 164638850
(10R,15S)-23-methoxy-13-(5-methyl-1,2-oxazole-4-carbonyl)-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 131939151
(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164695176

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cncn3C)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is PSYGTGFWCUPLMT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-28-14-26-11-19(28)25(32)29-12-17-16-5-7-21(33-2)23(10-16)34-22-9-15(3-6-20(22)30)4-8-24(31)27-18(17)13-29/h3,5-7,9-11,14,17-18,30H,4,8,12-13H2,1-2H3,(H,27,31)/t17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.51 g/mol, XLogP of 2.60, 2 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-(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 is sourced from PubChem (CID 155918693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).