(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene

C21H23NO3 — CID 71109798

IUPAC(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
SMILESCOc1ccc(OC)c2c1C[C@H]1c3cc4c(cc3CCN1C2)CCO4
InChIInChI=1S/C21H23NO3/c1-23-19-3-4-20(24-2)17-12-22-7-5-13-9-14-6-8-25-21(14)11-15(13)18(22)10-16(17)19/h3-4,9,11,18H,5-8,10,12H2,1-2H3/t18-/m0/s1
InChIKeyLTFQFOFBBKSKEW-SFHVURJKSA-N
MW337.42 g/mol
LogP3.29
Rot. Bonds2

About (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene

(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene (PubChem CID 71109798) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene.

Molecular Properties

Compound Name(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
PubChem CID71109798
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
SMILESCOc1ccc(OC)c2c1C[C@H]1c3cc4c(cc3CCN1C2)CCO4
InChIInChI=1S/C21H23NO3/c1-23-19-3-4-20(24-2)17-12-22-7-5-13-9-14-6-8-25-21(14)11-15(13)18(22)10-16(17)19/h3-4,9,11,18H,5-8,10,12H2,1-2H3/t18-/m0/s1
InChIKeyLTFQFOFBBKSKEW-SFHVURJKSA-N
XLogP3.29
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene with MolForge

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Related Compounds

9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
CID 78011274
(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 158268296
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid
CID 166057029
4,7-dimethoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaene-13-carbaldehyde
CID 141495733
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279
21-methoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
CID 134157566
(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate
CID 89454353
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 164611088

Frequently Asked Questions

What is the IUPAC name of (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene?
The IUPAC name of (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene (CID 71109798) is (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene.
What is the SMILES notation for (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene?
The canonical SMILES for (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene is COc1ccc(OC)c2c1C[C@H]1c3cc4c(cc3CCN1C2)CCO4.
What is the InChIKey of (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene?
The InChIKey is LTFQFOFBBKSKEW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO3/c1-23-19-3-4-20(24-2)17-12-22-7-5-13-9-14-6-8-25-21(14)11-15(13)18(22)10-16(17)19/h3-4,9,11,18H,5-8,10,12H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene?
(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene has a molecular weight of 337.42 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene is sourced from PubChem (CID 71109798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).