methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate

C21H24N2O4 — CID 138502071

IUPACmethyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
SMILESCOC(=O)C1=CN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2[C@H]2C1C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H24N2O4/c1-10-17(25)8-14-15(21(26)27-2)9-23-6-5-12-13-7-11(24)3-4-16(13)22-19(12)20(23)18(10)14/h3-4,7,9-10,14,17-18,20,22,24-25H,5-6,8H2,1-2H3/t10-,14?,17-,18+,20-/m0/s1
InChIKeyKZHPFSKJCVSIRI-GVPTVNFOSA-N
MW368.43 g/mol
LogP2.48
Rot. Bonds1

About methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate

methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate (PubChem CID 138502071) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
PubChem CID138502071
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
SMILESCOC(=O)C1=CN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2[C@H]2C1C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H24N2O4/c1-10-17(25)8-14-15(21(26)27-2)9-23-6-5-12-13-7-11(24)3-4-16(13)22-19(12)20(23)18(10)14/h3-4,7,9-10,14,17-18,20,22,24-25H,5-6,8H2,1-2H3/t10-,14?,17-,18+,20-/m0/s1
InChIKeyKZHPFSKJCVSIRI-GVPTVNFOSA-N
XLogP2.48
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-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

methyl (2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
CID 138502045
methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
CID 161412262
methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 72792886
1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 45097462
methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
CID 57410768
dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
CID 14947731
methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 102097540
methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 14104936
methyl 2-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
(3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 71519501
2-methyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 145496012
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate (CID 138502071) is methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate is COC(=O)C1=CN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2[C@H]2C1C[C@H](O)[C@@H]2C.
What is the InChIKey of methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate?
The InChIKey is KZHPFSKJCVSIRI-GVPTVNFOSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-10-17(25)8-14-15(21(26)27-2)9-23-6-5-12-13-7-11(24)3-4-16(13)22-19(12)20(23)18(10)14/h3-4,7,9-10,14,17-18,20,22,24-25H,5-6,8H2,1-2H3/t10-,14?,17-,18+,20-/m0/s1.
What are the key properties of methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate?
methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.48, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate is sourced from PubChem (CID 138502071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).