(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban

C21H22N2O2 — CID 14521237

IUPAC(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban
SMILESCOc1cc2c(cc1OC)CN1CCc3c([nH]c4ccccc34)[C@@H]1C2
InChIInChI=1S/C21H22N2O2/c1-24-19-10-13-9-18-21-16(15-5-3-4-6-17(15)22-21)7-8-23(18)12-14(13)11-20(19)25-2/h3-6,10-11,18,22H,7-9,12H2,1-2H3/t18-/m0/s1
InChIKeyADXLVAIEPFQCAH-SFHVURJKSA-N
MW334.42 g/mol
LogP3.84
Rot. Bonds2

About (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban

(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban (PubChem CID 14521237) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban.

Molecular Properties

Compound Name(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban
PubChem CID14521237
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban
SMILESCOc1cc2c(cc1OC)CN1CCc3c([nH]c4ccccc34)[C@@H]1C2
InChIInChI=1S/C21H22N2O2/c1-24-19-10-13-9-18-21-16(15-5-3-4-6-17(15)22-21)7-8-23(18)12-14(13)11-20(19)25-2/h3-6,10-11,18,22H,7-9,12H2,1-2H3/t18-/m0/s1
InChIKeyADXLVAIEPFQCAH-SFHVURJKSA-N
XLogP3.84
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
CID 11012165
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
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
5,7-bis(trimethylsilyl)-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),4,7,14,16,18-hexaen-6-one
CID 11318968
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
CID 45481460
(1S)-12-(4-fluorophenyl)-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 147615918
(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 118477573
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300235
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
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

Frequently Asked Questions

What is the IUPAC name of (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban?
The IUPAC name of (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban (CID 14521237) is (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban.
What is the SMILES notation for (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban?
The canonical SMILES for (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban is COc1cc2c(cc1OC)CN1CCc3c([nH]c4ccccc34)[C@@H]1C2.
What is the InChIKey of (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban?
The InChIKey is ADXLVAIEPFQCAH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-24-19-10-13-9-18-21-16(15-5-3-4-6-17(15)22-21)7-8-23(18)12-14(13)11-20(19)25-2/h3-6,10-11,18,22H,7-9,12H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban?
(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban has a molecular weight of 334.42 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban is sourced from PubChem (CID 14521237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).