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

C20H20N2O — CID 11012165

IUPAC(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
SMILESCOc1ccc2c(c1)C[C@H]1c3[nH]c4ccccc4c3CCN1C2
InChIInChI=1S/C20H20N2O/c1-23-15-7-6-13-12-22-9-8-17-16-4-2-3-5-18(16)21-20(17)19(22)11-14(13)10-15/h2-7,10,19,21H,8-9,11-12H2,1H3/t19-/m0/s1
InChIKeyCJFJXYGEGHXRNB-IBGZPJMESA-N
MW304.39 g/mol
LogP3.83
Rot. Bonds1

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

(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban (PubChem CID 11012165) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban.

Molecular Properties

Compound Name(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
PubChem CID11012165
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
SMILESCOc1ccc2c(c1)C[C@H]1c3[nH]c4ccccc4c3CCN1C2
InChIInChI=1S/C20H20N2O/c1-23-15-7-6-13-12-22-9-8-17-16-4-2-3-5-18(16)21-20(17)19(22)11-14(13)10-15/h2-7,10,19,21H,8-9,11-12H2,1H3/t19-/m0/s1
InChIKeyCJFJXYGEGHXRNB-IBGZPJMESA-N
XLogP3.83
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban
CID 14521237
(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
18,19-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
(12S)-12-ethyl-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 141353723
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
(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
11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042418
18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene
CID 72722716
13-methoxy-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,6-dione
CID 18794211
(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
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
1-(6-methoxynaphthalen-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 171356189

Frequently Asked Questions

What is the IUPAC name of (1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban?
The IUPAC name of (1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban (CID 11012165) is (1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban.
What is the SMILES notation for (1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban?
The canonical SMILES for (1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban is COc1ccc2c(c1)C[C@H]1c3[nH]c4ccccc4c3CCN1C2.
What is the InChIKey of (1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban?
The InChIKey is CJFJXYGEGHXRNB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20N2O/c1-23-15-7-6-13-12-22-9-8-17-16-4-2-3-5-18(16)21-20(17)19(22)11-14(13)10-15/h2-7,10,19,21H,8-9,11-12H2,1H3/t19-/m0/s1.
What are the key properties of (1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban?
(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban has a molecular weight of 304.39 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban is sourced from PubChem (CID 11012165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).