18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene

C28H28N2O2 — CID 131978888

IUPAC18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
SMILESCOc1cc2c(cc1OCc1ccccc1C)C1Cc3c([nH]c4ccccc34)CN1CC2
InChIInChI=1S/C28H28N2O2/c1-18-7-3-4-8-20(18)17-32-28-15-22-19(13-27(28)31-2)11-12-30-16-25-23(14-26(22)30)21-9-5-6-10-24(21)29-25/h3-10,13,15,26,29H,11-12,14,16-17H2,1-2H3
InChIKeyIUYYHROHXQJAPH-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.72
Rot. Bonds4

About 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene

18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene (PubChem CID 131978888) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene.

Molecular Properties

Compound Name18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
PubChem CID131978888
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
SMILESCOc1cc2c(cc1OCc1ccccc1C)C1Cc3c([nH]c4ccccc34)CN1CC2
InChIInChI=1S/C28H28N2O2/c1-18-7-3-4-8-20(18)17-32-28-15-22-19(13-27(28)31-2)11-12-30-16-25-23(14-26(22)30)21-9-5-6-10-24(21)29-25/h3-10,13,15,26,29H,11-12,14,16-17H2,1-2H3
InChIKeyIUYYHROHXQJAPH-UHFFFAOYSA-N
XLogP5.72
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 134146205
6,19-dimethoxy-18-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene;octahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106-tripentacontayne
CID 162157407
6-ethyl-19-methoxy-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 131978765
5-chloro-19-methoxy-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 131978541
6,19-dimethoxy-18-[[4-(trifluoromethyl)phenyl]methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978869
3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 143619099
(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban
CID 14521237
18-[(3,5-difluorophenyl)methoxy]-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-heptaene;nonadecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117-nonapentacontayne
CID 159822779
21-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-heptaene
CID 134157566
(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 118477573
(1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 141353714
3,9-dimethoxy-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14011128

Frequently Asked Questions

What is the IUPAC name of 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
The IUPAC name of 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene (CID 131978888) is 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene.
What is the SMILES notation for 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
The canonical SMILES for 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene is COc1cc2c(cc1OCc1ccccc1C)C1Cc3c([nH]c4ccccc34)CN1CC2.
What is the InChIKey of 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
The InChIKey is IUYYHROHXQJAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-18-7-3-4-8-20(18)17-32-28-15-22-19(13-27(28)31-2)11-12-30-16-25-23(14-26(22)30)21-9-5-6-10-24(21)29-25/h3-10,13,15,26,29H,11-12,14,16-17H2,1-2H3.
What are the key properties of 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene has a molecular weight of 424.54 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene is sourced from PubChem (CID 131978888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).