[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate

C19H21NO5 — CID 22213266

IUPAC[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
SMILESCOC1C=C[C@]23c4cc5c(cc4CN(CC2OC(C)=O)[C@@H]3C1)OCO5
InChIInChI=1S/C19H21NO5/c1-11(21)25-18-9-20-8-12-5-15-16(24-10-23-15)7-14(12)19(18)4-3-13(22-2)6-17(19)20/h3-5,7,13,17-18H,6,8-10H2,1-2H3/t13?,17-,18?,19-/m1/s1
InChIKeyKQZABBJLTIOQQJ-CIHDQMCQSA-N
MW343.38 g/mol
LogP1.76
Rot. Bonds2

About [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate

[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate (PubChem CID 22213266) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate.

Molecular Properties

Compound Name[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
PubChem CID22213266
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
SMILESCOC1C=C[C@]23c4cc5c(cc4CN(CC2OC(C)=O)[C@@H]3C1)OCO5
InChIInChI=1S/C19H21NO5/c1-11(21)25-18-9-20-8-12-5-15-16(24-10-23-15)7-14(12)19(18)4-3-13(22-2)6-17(19)20/h3-5,7,13,17-18H,6,8-10H2,1-2H3/t13?,17-,18?,19-/m1/s1
InChIKeyKQZABBJLTIOQQJ-CIHDQMCQSA-N
XLogP1.76
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate with MolForge

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Related Compounds

[(1R,13R,15S,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
CID 162963526
[(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate
CID 102321549
[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
CID 102484899
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 102125341
(1S,13S,15S,18S,20S)-15-methoxy-5,7,19-trioxa-12-azahexacyclo[10.5.3.01,13.02,10.04,8.018,20]icosa-2,4(8),9,16-tetraene
CID 70686930
(1R,13S,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 22295540
[(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate
CID 70689004
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-19-ol
CID 22210603
6,8,16-trioxa-1-azahexacyclo[13.3.2.03,11.05,9.012,17.012,19]icosa-3,5(9),10,13-tetraene
CID 622832
(1S,13S,15R,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 165367463
(1R,13S,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 21148541
(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
CID 25052935

Frequently Asked Questions

What is the IUPAC name of [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate?
The IUPAC name of [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate (CID 22213266) is [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate.
What is the SMILES notation for [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate?
The canonical SMILES for [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate is COC1C=C[C@]23c4cc5c(cc4CN(CC2OC(C)=O)[C@@H]3C1)OCO5.
What is the InChIKey of [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate?
The InChIKey is KQZABBJLTIOQQJ-CIHDQMCQSA-N. The full InChI is InChI=1S/C19H21NO5/c1-11(21)25-18-9-20-8-12-5-15-16(24-10-23-15)7-14(12)19(18)4-3-13(22-2)6-17(19)20/h3-5,7,13,17-18H,6,8-10H2,1-2H3/t13?,17-,18?,19-/m1/s1.
What are the key properties of [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate?
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate has a molecular weight of 343.38 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate is sourced from PubChem (CID 22213266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).