ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate

C26H31NO2 — CID 70590358

IUPACethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
SMILESCCOC(=O)C1CC2C3Cc4ccccc4[C@@]2(C)CC1N3C(C)c1ccccc1
InChIInChI=1S/C26H31NO2/c1-4-29-25(28)20-15-22-23-14-19-12-8-9-13-21(19)26(22,3)16-24(20)27(23)17(2)18-10-6-5-7-11-18/h5-13,17,20,22-24H,4,14-16H2,1-3H3/t17?,20?,22?,23?,24?,26-/m1/s1
InChIKeyGBLBZGGTEMEYQH-MZZZSODVSA-N
MW389.54 g/mol
LogP4.90
Rot. Bonds4

About ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate

ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate (PubChem CID 70590358) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
PubChem CID70590358
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Nameethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
SMILESCCOC(=O)C1CC2C3Cc4ccccc4[C@@]2(C)CC1N3C(C)c1ccccc1
InChIInChI=1S/C26H31NO2/c1-4-29-25(28)20-15-22-23-14-19-12-8-9-13-21(19)26(22,3)16-24(20)27(23)17(2)18-10-6-5-7-11-18/h5-13,17,20,22-24H,4,14-16H2,1-3H3/t17?,20?,22?,23?,24?,26-/m1/s1
InChIKeyGBLBZGGTEMEYQH-MZZZSODVSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate with MolForge

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Related Compounds

ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70593993
ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70593949
ethyl (1R)-10-(cyclopropylmethyl)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590288
diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10495794
(1R)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid;hydrobromide
CID 70590654
ethyl (1S,14R)-10,11-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590320
ethyl (3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 153232522
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
1-(1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone
CID 12880283
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624703
ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate
CID 91054590
ethyl (2S)-4-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697766

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
The IUPAC name of ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate (CID 70590358) is ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate is CCOC(=O)C1CC2C3Cc4ccccc4[C@@]2(C)CC1N3C(C)c1ccccc1.
What is the InChIKey of ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
The InChIKey is GBLBZGGTEMEYQH-MZZZSODVSA-N. The full InChI is InChI=1S/C26H31NO2/c1-4-29-25(28)20-15-22-23-14-19-12-8-9-13-21(19)26(22,3)16-24(20)27(23)17(2)18-10-6-5-7-11-18/h5-13,17,20,22-24H,4,14-16H2,1-3H3/t17?,20?,22?,23?,24?,26-/m1/s1.
What are the key properties of ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 70590358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).