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

C21H23ClN2O3 — CID 138502045

IUPACmethyl (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
SMILESCOC(=O)C1=CN2CCc3c([nH]c4cc(Cl)ccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C21H23ClN2O3/c1-10-17(25)8-14-15(21(26)27-2)9-24-6-5-13-12-4-3-11(22)7-16(12)23-19(13)20(24)18(10)14/h3-4,7,9-10,14,17-18,20,23,25H,5-6,8H2,1-2H3/t10-,14+,17-,18+,20-/m0/s1
InChIKeyUQGZAZFROTXIGL-WNOFUIEHSA-N
MW386.88 g/mol
LogP3.42
Rot. Bonds1

About 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

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 (PubChem CID 138502045) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID138502045
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Namemethyl (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
SMILESCOC(=O)C1=CN2CCc3c([nH]c4cc(Cl)ccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C21H23ClN2O3/c1-10-17(25)8-14-15(21(26)27-2)9-24-6-5-13-12-4-3-11(22)7-16(12)23-19(13)20(24)18(10)14/h3-4,7,9-10,14,17-18,20,23,25H,5-6,8H2,1-2H3/t10-,14+,17-,18+,20-/m0/s1
InChIKeyUQGZAZFROTXIGL-WNOFUIEHSA-N
XLogP3.42
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 102097540
dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
CID 14947731
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
methyl (1R,16S)-6,16-dimethyl-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;molecular hydrogen
CID 160529241
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
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
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
tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 126738700
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-1,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 59131262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CN2CCc3c([nH]c4cc(Cl)ccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.
What is the InChIKey of 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?
The InChIKey is UQGZAZFROTXIGL-WNOFUIEHSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-10-17(25)8-14-15(21(26)27-2)9-24-6-5-13-12-4-3-11(22)7-16(12)23-19(13)20(24)18(10)14/h3-4,7,9-10,14,17-18,20,23,25H,5-6,8H2,1-2H3/t10-,14+,17-,18+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.88 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138502045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).