(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban

C20H20N2 — CID 162788262

IUPAC(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
SMILESC[C@@]12Cc3ccccc3CN1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C20H20N2/c1-20-12-14-6-2-3-7-15(14)13-22(20)11-10-17-16-8-4-5-9-18(16)21-19(17)20/h2-9,21H,10-13H2,1H3/t20-/m0/s1
InChIKeyDPDQCRSZHHTPPD-FQEVSTJZSA-N
MW288.39 g/mol
LogP4.00
Rot. Bonds

About (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban

(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban (PubChem CID 162788262) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban.

Molecular Properties

Compound Name(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
PubChem CID162788262
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
SMILESC[C@@]12Cc3ccccc3CN1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C20H20N2/c1-20-12-14-6-2-3-7-15(14)13-22(20)11-10-17-16-8-4-5-9-18(16)21-19(17)20/h2-9,21H,10-13H2,1H3/t20-/m0/s1
InChIKeyDPDQCRSZHHTPPD-FQEVSTJZSA-N
XLogP4.00
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
CID 800127
2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]
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(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353
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
1-ethyl-12b-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carbaldehyde
CID 90688689
(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
CID 102440811
2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3843052
4-benzyl-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3635261
3-ethyl-3-methyl-2,4-dihydro-1H-cyclopenta[b]indole
CID 45098939
(1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
CID 91319089
(2S)-4-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6569064

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban?
The IUPAC name of (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban (CID 162788262) is (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban.
What is the SMILES notation for (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban?
The canonical SMILES for (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban is C[C@@]12Cc3ccccc3CN1CCc1c2[nH]c2ccccc12.
What is the InChIKey of (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban?
The InChIKey is DPDQCRSZHHTPPD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N2/c1-20-12-14-6-2-3-7-15(14)13-22(20)11-10-17-16-8-4-5-9-18(16)21-19(17)20/h2-9,21H,10-13H2,1H3/t20-/m0/s1.
What are the key properties of (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban?
(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban has a molecular weight of 288.39 g/mol, XLogP of 4.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban is sourced from PubChem (CID 162788262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).