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

C29H31NO5 — CID 66842222

IUPAC16,17-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
SMILESCOc1ccc(CCC2c3ccc(OC)c(OC)c3CN3CCc4cc5c(cc4C23)OCO5)cc1
InChIInChI=1S/C29H31NO5/c1-31-20-7-4-18(5-8-20)6-9-22-21-10-11-25(32-2)29(33-3)24(21)16-30-13-12-19-14-26-27(35-17-34-26)15-23(19)28(22)30/h4-5,7-8,10-11,14-15,22,28H,6,9,12-13,16-17H2,1-3H3
InChIKeyFXWMZRLJLMTUAL-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.27
Rot. Bonds6

About 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

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 (PubChem CID 66842222) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,17-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
PubChem CID66842222
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name16,17-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
SMILESCOc1ccc(CCC2c3ccc(OC)c(OC)c3CN3CCc4cc5c(cc4C23)OCO5)cc1
InChIInChI=1S/C29H31NO5/c1-31-20-7-4-18(5-8-20)6-9-22-21-10-11-25(32-2)29(33-3)24(21)16-30-13-12-19-14-26-27(35-17-34-26)15-23(19)28(22)30/h4-5,7-8,10-11,14-15,22,28H,6,9,12-13,16-17H2,1-3H3
InChIKeyFXWMZRLJLMTUAL-UHFFFAOYSA-N
XLogP5.27
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

16,17-dimethoxy-21-[3-(4-nitronaphthalen-1-yl)propyl]-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 66842710
CID 11605276
CID 11605276
(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 10738745
ethyl 2-(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-hexaen-21-yl)propanoate
CID 70306345
(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
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
(13aR)-2,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
CID 16638059
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
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
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
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC2c3ccc(OC)c(OC)c3CN3CCc4cc5c(cc4C23)OCO5)cc1.
What is the InChIKey of 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?
The InChIKey is FXWMZRLJLMTUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-31-20-7-4-18(5-8-20)6-9-22-21-10-11-25(32-2)29(33-3)24(21)16-30-13-12-19-14-26-27(35-17-34-26)15-23(19)28(22)30/h4-5,7-8,10-11,14-15,22,28H,6,9,12-13,16-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 473.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66842222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).