16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde

C20H14N2O3 — CID 5320036

IUPAC16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde
SMILESO=Cc1ccc(O)c2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C20H14N2O3/c23-10-11-5-6-17(24)18-14(11)9-16-19-13(7-8-22(16)20(18)25)12-3-1-2-4-15(12)21-19/h1-6,9-10,21,24H,7-8H2
InChIKeyLVMGFLUBFFLCIP-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.22
Rot. Bonds1

About 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde

16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde (PubChem CID 5320036) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde.

Molecular Properties

Compound Name16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde
PubChem CID5320036
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde
SMILESO=Cc1ccc(O)c2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C20H14N2O3/c23-10-11-5-6-17(24)18-14(11)9-16-19-13(7-8-22(16)20(18)25)12-3-1-2-4-15(12)21-19/h1-6,9-10,21,24H,7-8H2
InChIKeyLVMGFLUBFFLCIP-UHFFFAOYSA-N
XLogP3.22
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione
CID 5324480
6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde
CID 71545910
(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal
CID 155520886
19-[(1R)-1-methoxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 100931764
6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one
CID 167237946
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980
4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
CID 155536654
3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one
CID 4771217
5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione
CID 102385556
4-hydroxy-5-methylnaphthalene-1-carbaldehyde
CID 14986452
4-methoxy-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
CID 155568389

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde?
The IUPAC name of 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde (CID 5320036) is 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde.
What is the SMILES notation for 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde?
The canonical SMILES for 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde is O=Cc1ccc(O)c2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3.
What is the InChIKey of 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde?
The InChIKey is LVMGFLUBFFLCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c23-10-11-5-6-17(24)18-14(11)9-16-19-13(7-8-22(16)20(18)25)12-3-1-2-4-15(12)21-19/h1-6,9-10,21,24H,7-8H2.
What are the key properties of 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde?
16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde has a molecular weight of 330.34 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde is sourced from PubChem (CID 5320036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).