[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate

C21H21NO5 — CID 11122143

IUPAC[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
SMILESCOc1cc2c(cc1OC(C)=O)C[C@H]1c3cc4c(cc3C[C@@H]2N1C)OCO4
InChIInChI=1S/C21H21NO5/c1-11(23)27-21-7-13-5-17-15-9-20-19(25-10-26-20)6-12(15)4-16(22(17)2)14(13)8-18(21)24-3/h6-9,16-17H,4-5,10H2,1-3H3/t16-,17-/m0/s1
InChIKeyBRYWXNQXMLXTOV-IRXDYDNUSA-N
MW367.40 g/mol
LogP3.18
Rot. Bonds2

About [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate

[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate (PubChem CID 11122143) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate.

Molecular Properties

Compound Name[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
PubChem CID11122143
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
SMILESCOc1cc2c(cc1OC(C)=O)C[C@H]1c3cc4c(cc3C[C@@H]2N1C)OCO4
InChIInChI=1S/C21H21NO5/c1-11(23)27-21-7-13-5-17-15-9-20-19(25-10-26-20)6-12(15)4-16(22(17)2)14(13)8-18(21)24-3/h6-9,16-17H,4-5,10H2,1-3H3/t16-,17-/m0/s1
InChIKeyBRYWXNQXMLXTOV-IRXDYDNUSA-N
XLogP3.18
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate with MolForge

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Related Compounds

(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 44575219
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 3082467
17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid
CID 155533758
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
CID 71110289
2-amino-1-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)ethanone
CID 19034010
[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate
CID 122234873
(11R)-14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 102115627
14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 10426459
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456
[(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate
CID 100883355
(1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene
CID 10663818

Frequently Asked Questions

What is the IUPAC name of [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate?
The IUPAC name of [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate (CID 11122143) is [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate.
What is the SMILES notation for [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate?
The canonical SMILES for [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate is COc1cc2c(cc1OC(C)=O)C[C@H]1c3cc4c(cc3C[C@@H]2N1C)OCO4.
What is the InChIKey of [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate?
The InChIKey is BRYWXNQXMLXTOV-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21NO5/c1-11(23)27-21-7-13-5-17-15-9-20-19(25-10-26-20)6-12(15)4-16(22(17)2)14(13)8-18(21)24-3/h6-9,16-17H,4-5,10H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate?
[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate has a molecular weight of 367.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate is sourced from PubChem (CID 11122143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).