(2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene

C25H29N3O2 — CID 92569429

IUPAC(2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene
SMILESCOc1ccc([C@@H]2N3CCCC[C@@H]3[C@H]3c4[nH]c5ccccc5c4CCN23)c(OC)c1
InChIInChI=1S/C25H29N3O2/c1-29-16-10-11-19(22(15-16)30-2)25-27-13-6-5-9-21(27)24-23-18(12-14-28(24)25)17-7-3-4-8-20(17)26-23/h3-4,7-8,10-11,15,21,24-26H,5-6,9,12-14H2,1-2H3/t21-,24+,25-/m1/s1
InChIKeyOPAURFWSUNCBPO-IEZKXTBUSA-N
MW403.53 g/mol
LogP4.65
Rot. Bonds3

About (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene

(2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene (PubChem CID 92569429) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene.

Molecular Properties

Compound Name(2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene
PubChem CID92569429
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene
SMILESCOc1ccc([C@@H]2N3CCCC[C@@H]3[C@H]3c4[nH]c5ccccc5c4CCN23)c(OC)c1
InChIInChI=1S/C25H29N3O2/c1-29-16-10-11-19(22(15-16)30-2)25-27-13-6-5-9-21(27)24-23-18(12-14-28(24)25)17-7-3-4-8-20(17)26-23/h3-4,7-8,10-11,15,21,24-26H,5-6,9,12-14H2,1-2H3/t21-,24+,25-/m1/s1
InChIKeyOPAURFWSUNCBPO-IEZKXTBUSA-N
XLogP4.65
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene with MolForge

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Related Compounds

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CID 141353723
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(12S)-12-(4-fluorophenyl)-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
CID 141353710
1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 172635544
7-methoxy-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
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[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 44758871
6-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4(9),5,7,19-pentaene
CID 68819235
(8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155901944
1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol
CID 46968066
(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban
CID 14521237
6-benzyl-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3726495

Frequently Asked Questions

What is the IUPAC name of (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene?
The IUPAC name of (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene (CID 92569429) is (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene.
What is the SMILES notation for (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene?
The canonical SMILES for (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene is COc1ccc([C@@H]2N3CCCC[C@@H]3[C@H]3c4[nH]c5ccccc5c4CCN23)c(OC)c1.
What is the InChIKey of (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene?
The InChIKey is OPAURFWSUNCBPO-IEZKXTBUSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-29-16-10-11-19(22(15-16)30-2)25-27-13-6-5-9-21(27)24-23-18(12-14-28(24)25)17-7-3-4-8-20(17)26-23/h3-4,7-8,10-11,15,21,24-26H,5-6,9,12-14H2,1-2H3/t21-,24+,25-/m1/s1.
What are the key properties of (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene?
(2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene has a molecular weight of 403.53 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene is sourced from PubChem (CID 92569429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).