methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate

C21H26N2O3 — CID 163185041

IUPACmethyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate
SMILESC/C=C1/[C@H]2CCN[C@@H]1[C@@]1(CC)C(=Nc3ccccc31)[C@@]2(CO)C(=O)OC
InChIInChI=1S/C21H26N2O3/c1-4-13-14-10-11-22-17(13)20(5-2)15-8-6-7-9-16(15)23-18(20)21(14,12-24)19(25)26-3/h4,6-9,14,17,22,24H,5,10-12H2,1-3H3/b13-4-/t14-,17+,20+,21+/m1/s1
InChIKeyCTIFWXHLJCBKTR-VOHAUTBLSA-N
MW354.45 g/mol
LogP2.51
Rot. Bonds3

About methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate

methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate (PubChem CID 163185041) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate
PubChem CID163185041
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate
SMILESC/C=C1/[C@H]2CCN[C@@H]1[C@@]1(CC)C(=Nc3ccccc31)[C@@]2(CO)C(=O)OC
InChIInChI=1S/C21H26N2O3/c1-4-13-14-10-11-22-17(13)20(5-2)15-8-6-7-9-16(15)23-18(20)21(14,12-24)19(25)26-3/h4,6-9,14,17,22,24H,5,10-12H2,1-3H3/b13-4-/t14-,17+,20+,21+/m1/s1
InChIKeyCTIFWXHLJCBKTR-VOHAUTBLSA-N
XLogP2.51
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate with MolForge

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Related Compounds

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methyl (1S,10S,12R,13E,18S)-13-ethylidene-18-(hydroxymethyl)-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
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CID 163194970
methyl (12S,13R)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
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CID 135397962
methyl (12S,13R)-14-ethylidene-12-(hydroxymethyl)-1-oxido-10-aza-1-azoniatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate?
The IUPAC name of methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate (CID 163185041) is methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate.
What is the SMILES notation for methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate?
The canonical SMILES for methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate is C/C=C1/[C@H]2CCN[C@@H]1[C@@]1(CC)C(=Nc3ccccc31)[C@@]2(CO)C(=O)OC.
What is the InChIKey of methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate?
The InChIKey is CTIFWXHLJCBKTR-VOHAUTBLSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-13-14-10-11-22-17(13)20(5-2)15-8-6-7-9-16(15)23-18(20)21(14,12-24)19(25)26-3/h4,6-9,14,17,22,24H,5,10-12H2,1-3H3/b13-4-/t14-,17+,20+,21+/m1/s1.
What are the key properties of methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate?
methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate is sourced from PubChem (CID 163185041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).