[(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol

C22H25NO6 — CID 163069602

IUPAC[(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol
SMILESCOc1cc2c(c(CO)c1OC)CN1CCc3cc4c(c(OC)c3[C@H]1C2)OCO4
InChIInChI=1S/C22H25NO6/c1-25-17-8-13-6-16-19-12(7-18-21(22(19)27-3)29-11-28-18)4-5-23(16)9-14(13)15(10-24)20(17)26-2/h7-8,16,24H,4-6,9-11H2,1-3H3/t16-/m1/s1
InChIKeyABAWIEDHIACBTL-MRXNPFEDSA-N
MW399.44 g/mol
LogP2.59
Rot. Bonds4

About [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol

[(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol (PubChem CID 163069602) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol.

Molecular Properties

Compound Name[(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol
PubChem CID163069602
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol
SMILESCOc1cc2c(c(CO)c1OC)CN1CCc3cc4c(c(OC)c3[C@H]1C2)OCO4
InChIInChI=1S/C22H25NO6/c1-25-17-8-13-6-16-19-12(7-18-21(22(19)27-3)29-11-28-18)4-5-23(16)9-14(13)15(10-24)20(17)26-2/h7-8,16,24H,4-6,9-11H2,1-3H3/t16-/m1/s1
InChIKeyABAWIEDHIACBTL-MRXNPFEDSA-N
XLogP2.59
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol with MolForge

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Related Compounds

[2,3-dimethoxy-6-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenyl]methanol
CID 4235574
5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
CID 162860950
(18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-13-yl)methanol
CID 163128213
[(9S,10R)-9-(hydroxymethyl)-3,4,5,19-tetramethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-10-yl]methanol
CID 10972085
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol
CID 162984723
18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 46918940
1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
CID 51568046
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
CID 71586830
ethyl (12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene-13-carboxylate
CID 56663135

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol?
The IUPAC name of [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol (CID 163069602) is [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol.
What is the SMILES notation for [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol?
The canonical SMILES for [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol is COc1cc2c(c(CO)c1OC)CN1CCc3cc4c(c(OC)c3[C@H]1C2)OCO4.
What is the InChIKey of [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol?
The InChIKey is ABAWIEDHIACBTL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25NO6/c1-25-17-8-13-6-16-19-12(7-18-21(22(19)27-3)29-11-28-18)4-5-23(16)9-14(13)15(10-24)20(17)26-2/h7-8,16,24H,4-6,9-11H2,1-3H3/t16-/m1/s1.
What are the key properties of [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol?
[(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol has a molecular weight of 399.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol is sourced from PubChem (CID 163069602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).