ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C34H37NO5 — CID 159982267

IUPACethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(ccc(C)c2OCc2ccccc2)CN1C(=O)C(OC1CCC2CC21)c1ccccc1
InChIInChI=1S/C34H37NO5/c1-3-38-34(37)29-19-28-26(15-14-22(2)31(28)39-21-23-10-6-4-7-11-23)20-35(29)33(36)32(24-12-8-5-9-13-24)40-30-17-16-25-18-27(25)30/h4-15,25,27,29-30,32H,3,16-21H2,1-2H3/t25?,27?,29-,30?,32?/m0/s1
InChIKeyOFXOAMRSKILSPU-SMKAGTDLSA-N
MW539.67 g/mol
LogP5.95
Rot. Bonds9

About ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 159982267) has the molecular formula C34H37NO5 and a molecular weight of 539.67 g/mol. Its IUPAC name is ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID159982267
Molecular FormulaC34H37NO5
Molecular Weight539.67 g/mol
Exact Mass539.27
IUPAC Nameethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(ccc(C)c2OCc2ccccc2)CN1C(=O)C(OC1CCC2CC21)c1ccccc1
InChIInChI=1S/C34H37NO5/c1-3-38-34(37)29-19-28-26(15-14-22(2)31(28)39-21-23-10-6-4-7-11-23)20-35(29)33(36)32(24-12-8-5-9-13-24)40-30-17-16-25-18-27(25)30/h4-15,25,27,29-30,32H,3,16-21H2,1-2H3/t25?,27?,29-,30?,32?/m0/s1
InChIKeyOFXOAMRSKILSPU-SMKAGTDLSA-N
XLogP5.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 159982267) is ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@@H]1Cc2c(ccc(C)c2OCc2ccccc2)CN1C(=O)C(OC1CCC2CC21)c1ccccc1.
What is the InChIKey of ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is OFXOAMRSKILSPU-SMKAGTDLSA-N. The full InChI is InChI=1S/C34H37NO5/c1-3-38-34(37)29-19-28-26(15-14-22(2)31(28)39-21-23-10-6-4-7-11-23)20-35(29)33(36)32(24-12-8-5-9-13-24)40-30-17-16-25-18-27(25)30/h4-15,25,27,29-30,32H,3,16-21H2,1-2H3/t25?,27?,29-,30?,32?/m0/s1.
What are the key properties of ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-[2-(2-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 159982267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).