methane;(20-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-heptaen-16-yl)methanol

C23H26N2O4 — CID 159524158

IUPACmethane;(20-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-heptaen-16-yl)methanol
SMILESC.COc1ccc2c(c1)c1c(n2CO)CN2CCc3cc4c(cc3C2C1)OCO4
InChIInChI=1S/C22H22N2O4.CH4/c1-26-14-2-3-18-16(7-14)17-8-19-15-9-22-21(27-12-28-22)6-13(15)4-5-23(19)10-20(17)24(18)11-25;/h2-3,6-7,9,19,25H,4-5,8,10-12H2,1H3;1H4
InChIKeyMCEHXFWVILSQAY-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.62
Rot. Bonds2

About methane;(20-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-heptaen-16-yl)methanol

methane;(20-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-heptaen-16-yl)methanol (PubChem CID 159524158) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methane;(20-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-heptaen-16-yl)methanol.

Molecular Properties

Compound Namemethane;(20-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-heptaen-16-yl)methanol
PubChem CID159524158
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethane;(20-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-heptaen-16-yl)methanol
SMILESC.COc1ccc2c(c1)c1c(n2CO)CN2CCc3cc4c(cc3C2C1)OCO4
InChIInChI=1S/C22H22N2O4.CH4/c1-26-14-2-3-18-16(7-14)17-8-19-15-9-22-21(27-12-28-22)6-13(15)4-5-23(19)10-20(17)24(18)11-25;/h2-3,6-7,9,19,25H,4-5,8,10-12H2,1H3;1H4
InChIKeyMCEHXFWVILSQAY-UHFFFAOYSA-N
XLogP3.62
TPSA56.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methane;(20-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-heptaen-16-yl)methanol with MolForge

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Related Compounds

5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol
CID 131978736
[6-methoxy-19-(methoxymethoxy)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-10-yl]methanol
CID 137467058
(18-butoxy-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl)methanol
CID 131978788
[6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol
CID 131978577
[6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol
CID 131978528
[19-methoxy-18-[(4-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol
CID 131978694
1-fluoro-4-(methoxymethyl)benzene;(19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl)methanol
CID 145375359
[19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane
CID 159900866
(6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl)methyl 4-fluorobenzoate
CID 131978563
10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 145375381
[18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol
CID 131978837
[19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol
CID 145375378

Frequently Asked Questions

What is the IUPAC name of methane;(20-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-heptaen-16-yl)methanol?
The IUPAC name of methane;(20-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-heptaen-16-yl)methanol (CID 159524158) is methane;(20-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-heptaen-16-yl)methanol.
What is the SMILES notation for methane;(20-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-heptaen-16-yl)methanol?
The canonical SMILES for methane;(20-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-heptaen-16-yl)methanol is C.COc1ccc2c(c1)c1c(n2CO)CN2CCc3cc4c(cc3C2C1)OCO4.
What is the InChIKey of methane;(20-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-heptaen-16-yl)methanol?
The InChIKey is MCEHXFWVILSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4.CH4/c1-26-14-2-3-18-16(7-14)17-8-19-15-9-22-21(27-12-28-22)6-13(15)4-5-23(19)10-20(17)24(18)11-25;/h2-3,6-7,9,19,25H,4-5,8,10-12H2,1H3;1H4.
What are the key properties of methane;(20-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-heptaen-16-yl)methanol?
methane;(20-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-heptaen-16-yl)methanol has a molecular weight of 394.47 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(20-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-heptaen-16-yl)methanol is sourced from PubChem (CID 159524158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).