(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

C21H23NO4 — CID 11279643

IUPAC(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1OC)[C@@H](C)N1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIInChI=1S/C21H23NO4/c1-12-20-14(4-5-17(23-2)21(20)24-3)8-16-15-10-19-18(25-11-26-19)9-13(15)6-7-22(12)16/h4-5,9-10,12,16H,6-8,11H2,1-3H3/t12-,16+/m1/s1
InChIKeyAASYYPUSFKCGBB-WBMJQRKESA-N
MW353.42 g/mol
LogP3.65
Rot. Bonds2

About (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene (PubChem CID 11279643) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene.

Molecular Properties

Compound Name(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
PubChem CID11279643
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1OC)[C@@H](C)N1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIInChI=1S/C21H23NO4/c1-12-20-14(4-5-17(23-2)21(20)24-3)8-16-15-10-19-18(25-11-26-19)9-13(15)6-7-22(12)16/h4-5,9-10,12,16H,6-8,11H2,1-3H3/t12-,16+/m1/s1
InChIKeyAASYYPUSFKCGBB-WBMJQRKESA-N
XLogP3.65
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene with MolForge

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Related Compounds

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
(1S,12S)-14,15-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 11653279
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
6-[(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-hexaen-16-yl)oxy]-5-methylpyridin-3-amine
CID 46834581
(8R,13aS)-3-methoxy-8-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 639024
(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-hexaen-16-yl) hexanoate
CID 71508817
16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826126
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;16,17-dimethoxy-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 139600560
2,3-dihydroxy-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one
CID 14355598
(1R)-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 6919571
16,17-dimethoxy-21-[2-(4-methoxyphenyl)ethyl]-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 66842222
CID 11605276
CID 11605276

Frequently Asked Questions

What is the IUPAC name of (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The IUPAC name of (1S,14R)-16,17-dimethoxy-14-methyl-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 11279643) is (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene.
What is the SMILES notation for (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The canonical SMILES for (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene is COc1ccc2c(c1OC)[C@@H](C)N1CCc3cc4c(cc3[C@@H]1C2)OCO4.
What is the InChIKey of (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The InChIKey is AASYYPUSFKCGBB-WBMJQRKESA-N. The full InChI is InChI=1S/C21H23NO4/c1-12-20-14(4-5-17(23-2)21(20)24-3)8-16-15-10-19-18(25-11-26-19)9-13(15)6-7-22(12)16/h4-5,9-10,12,16H,6-8,11H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene has a molecular weight of 353.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene is sourced from PubChem (CID 11279643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).