methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

C21H26N2O3 — CID 163186958

IUPACmethyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3CN(CCc4c1[nH]c1ccccc41)[C@H]2C[C@H]3[C@H](C)O
InChIInChI=1S/C21H26N2O3/c1-12(24)16-9-18-21(20(25)26-2)10-13(16)11-23(18)8-7-15-14-5-3-4-6-17(14)22-19(15)21/h3-6,12-13,16,18,22,24H,7-11H2,1-2H3/t12-,13+,16-,18-,21-/m0/s1
InChIKeyMUQIJJGJDAUUMI-LEZVPBBQSA-N
MW354.45 g/mol
LogP2.23
Rot. Bonds2

About methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 163186958) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
PubChem CID163186958
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3CN(CCc4c1[nH]c1ccccc41)[C@H]2C[C@H]3[C@H](C)O
InChIInChI=1S/C21H26N2O3/c1-12(24)16-9-18-21(20(25)26-2)10-13(16)11-23(18)8-7-15-14-5-3-4-6-17(14)22-19(15)21/h3-6,12-13,16,18,22,24H,7-11H2,1-2H3/t12-,13+,16-,18-,21-/m0/s1
InChIKeyMUQIJJGJDAUUMI-LEZVPBBQSA-N
XLogP2.23
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Yohimbine
CID 8969
Yohimbine Hydrochloride
CID 6169
Rauwolscine
CID 643606
(+)-Catharanthine
CID 5458190
Corynanthine
CID 92766
Rauwolscine hydrochloride
CID 197067
Yohimbic Acid
CID 72131
Amberlite CG 400
CID 2866
Fumigaclavine C
CID 57339223
beta-Yohimbine
CID 3058605
18-Methoxycoronaridine
CID 15479177
Yohimban-16-carboxylic acid, 17-hydroxy-, hydrate (1:1), (16alpha,17alpha)-
CID 6419962

Frequently Asked Questions

What is the IUPAC name of methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 163186958) is methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is COC(=O)[C@]12C[C@@H]3CN(CCc4c1[nH]c1ccccc41)[C@H]2C[C@H]3[C@H](C)O.
What is the InChIKey of methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
The InChIKey is MUQIJJGJDAUUMI-LEZVPBBQSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-12(24)16-9-18-21(20(25)26-2)10-13(16)11-23(18)8-7-15-14-5-3-4-6-17(14)22-19(15)21/h3-6,12-13,16,18,22,24H,7-11H2,1-2H3/t12-,13+,16-,18-,21-/m0/s1.
What are the key properties of methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15S,16R,18S)-16-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is sourced from PubChem (CID 163186958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).