[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

C23H26N2O4 — CID 137467058

IUPAC[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
SMILESCOCOc1ccc2c(c1)C1Cc3c(n(CO)c4ccc(OC)cc34)CN1CC2
InChIInChI=1S/C23H26N2O4/c1-27-14-29-17-4-3-15-7-8-24-12-23-20(11-22(24)18(15)10-17)19-9-16(28-2)5-6-21(19)25(23)13-26/h3-6,9-10,22,26H,7-8,11-14H2,1-2H3
InChIKeyIZEROXLVBDZUSE-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.24
Rot. Bonds5

About [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

[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 (PubChem CID 137467058) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137467058
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[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
SMILESCOCOc1ccc2c(c1)C1Cc3c(n(CO)c4ccc(OC)cc34)CN1CC2
InChIInChI=1S/C23H26N2O4/c1-27-14-29-17-4-3-15-7-8-24-12-23-20(11-22(24)18(15)10-17)19-9-16(28-2)5-6-21(19)25(23)13-26/h3-6,9-10,22,26H,7-8,11-14H2,1-2H3
InChIKeyIZEROXLVBDZUSE-UHFFFAOYSA-N
XLogP3.24
TPSA56.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
[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
[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
[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
[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
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
[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
(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-(benzenesulfonyl)-6,19-dimethoxy-18-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 131978706
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCOc1ccc2c(c1)C1Cc3c(n(CO)c4ccc(OC)cc34)CN1CC2.
What is the InChIKey of [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?
The InChIKey is IZEROXLVBDZUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-27-14-29-17-4-3-15-7-8-24-12-23-20(11-22(24)18(15)10-17)19-9-16(28-2)5-6-21(19)25(23)13-26/h3-6,9-10,22,26H,7-8,11-14H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 394.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137467058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).