methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C21H27N2O3+ — CID 146014735

IUPACmethyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@H]2C[NH+]3CCc4c([nH]c5ccc(O)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/p+1/t12-,13+,19+,21-/m1/s1
InChIKeyTUZCJNZERFWZAS-YDBSYXHISA-O
MW355.46 g/mol
LogP1.54
Rot. Bonds2

About methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 146014735) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID146014735
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Namemethyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@H]2C[NH+]3CCc4c([nH]c5ccc(O)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/p+1/t12-,13+,19+,21-/m1/s1
InChIKeyTUZCJNZERFWZAS-YDBSYXHISA-O
XLogP1.54
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 146014735) is methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CC[C@H]1C[C@H]2C[NH+]3CCc4c([nH]c5ccc(O)cc45)[C@](C(=O)OC)(C2)[C@H]13.
What is the InChIKey of methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The InChIKey is TUZCJNZERFWZAS-YDBSYXHISA-O. The full InChI is InChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/p+1/t12-,13+,19+,21-/m1/s1.
What are the key properties of methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 146014735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).