NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-

C21H24N2O2 — CID 5315744

IUPACmethyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
SMILESCCC1=CC2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
InChIInChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21+/m1/s1
InChIKeyCMKFQVZJOWHHDV-QYWJTTNJSA-N
MW336.40 g/mol
LogP2.80
Rot. Bonds3

About NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-

NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)- (PubChem CID 5315744) has the molecular formula C21H24N2O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate.

Molecular Properties

Compound NameNCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-
PubChem CID5315744
Molecular FormulaC21H24N2O2
Molecular Weight336.40 g/mol
Exact Mass336.18
IUPAC Namemethyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
SMILESCCC1=CC2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
InChIInChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21+/m1/s1
InChIKeyCMKFQVZJOWHHDV-QYWJTTNJSA-N
XLogP2.80
TPSA45.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity603

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-?
The IUPAC name of NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)- (CID 5315744) is methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate.
What is the SMILES notation for NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-?
The canonical SMILES for NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)- is CCC1=CC2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.
What is the InChIKey of NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-?
The InChIKey is CMKFQVZJOWHHDV-QYWJTTNJSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21+/m1/s1.
What are the key properties of NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-?
NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)- has a molecular weight of 336.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)- is sourced from PubChem (CID 5315744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).