3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane

C21H35NO5 — CID 163127425

IUPAC3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane
SMILESCOC1CCC2CC3C4C(CCN3CC2C1OC)CC1OCOC1C4OC
InChIInChI=1S/C21H35NO5/c1-23-16-5-4-12-8-15-18-13(6-7-22(15)10-14(12)19(16)24-2)9-17-20(21(18)25-3)27-11-26-17/h12-21H,4-11H2,1-3H3
InChIKeyLTEZVENFDFLNFG-UHFFFAOYSA-N
MW381.51 g/mol
LogP1.91
Rot. Bonds3

About 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane

3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane (PubChem CID 163127425) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane.

Molecular Properties

Compound Name3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane
PubChem CID163127425
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Name3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane
SMILESCOC1CCC2CC3C4C(CCN3CC2C1OC)CC1OCOC1C4OC
InChIInChI=1S/C21H35NO5/c1-23-16-5-4-12-8-15-18-13(6-7-22(15)10-14(12)19(16)24-2)9-17-20(21(18)25-3)27-11-26-17/h12-21H,4-11H2,1-3H3
InChIKeyLTEZVENFDFLNFG-UHFFFAOYSA-N
XLogP1.91
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118242
(11S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118246
15,16-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosane
CID 163172353
2,3,9-trimethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinoline-4,10-diol
CID 163169795
1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 163174051
2,3,9,10-tetraethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinoline
CID 163143001
6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
CID 163170456
2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol
CID 163144457
6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
CID 163151836
16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-15(20),16-diene
CID 24869400
4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 140529080
(5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate
CID 140504074

Frequently Asked Questions

What is the IUPAC name of 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane?
The IUPAC name of 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane (CID 163127425) is 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane.
What is the SMILES notation for 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane?
The canonical SMILES for 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane is COC1CCC2CC3C4C(CCN3CC2C1OC)CC1OCOC1C4OC.
What is the InChIKey of 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane?
The InChIKey is LTEZVENFDFLNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5/c1-23-16-5-4-12-8-15-18-13(6-7-22(15)10-14(12)19(16)24-2)9-17-20(21(18)25-3)27-11-26-17/h12-21H,4-11H2,1-3H3.
What are the key properties of 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane?
3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane has a molecular weight of 381.51 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane is sourced from PubChem (CID 163127425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).