ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

C33H41N5O7 — CID 118122254

IUPACethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESCCOC(=O)/C(=C1/C=C(C(CC2C3(CCC4[C@]2(C)CC[C@@H](O)[C@@]4(C)CO)CO3)Nc2ccccn2)C(=O)O1)c1cnc(N)nc1
InChIInChI=1S/C33H41N5O7/c1-4-43-29(42)27(19-15-36-30(34)37-16-19)22-13-20(28(41)45-22)21(38-26-7-5-6-12-35-26)14-24-31(2)10-9-25(40)32(3,17-39)23(31)8-11-33(24)18-44-33/h5-7,12-13,15-16,21,23-25,39-40H,4,8-11,14,17-18H2,1-3H3,(H,35,38)(H2,34,36,37)/b27-22-/t21?,23?,24?,25-,31+,32+,33?/m1/s1
InChIKeyGRTJTZVBGFDJCA-GWEOQCGSSA-N
MW619.72 g/mol
LogP3.04
Rot. Bonds9

About ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (PubChem CID 118122254) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
PubChem CID118122254
Molecular FormulaC33H41N5O7
Molecular Weight619.72 g/mol
Exact Mass619.30
IUPAC Nameethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESCCOC(=O)/C(=C1/C=C(C(CC2C3(CCC4[C@]2(C)CC[C@@H](O)[C@@]4(C)CO)CO3)Nc2ccccn2)C(=O)O1)c1cnc(N)nc1
InChIInChI=1S/C33H41N5O7/c1-4-43-29(42)27(19-15-36-30(34)37-16-19)22-13-20(28(41)45-22)21(38-26-7-5-6-12-35-26)14-24-31(2)10-9-25(40)32(3,17-39)23(31)8-11-33(24)18-44-33/h5-7,12-13,15-16,21,23-25,39-40H,4,8-11,14,17-18H2,1-3H3,(H,35,38)(H2,34,36,37)/b27-22-/t21?,23?,24?,25-,31+,32+,33?/m1/s1
InChIKeyGRTJTZVBGFDJCA-GWEOQCGSSA-N
XLogP3.04
TPSA182.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The IUPAC name of ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (CID 118122254) is ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The canonical SMILES for ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is CCOC(=O)/C(=C1/C=C(C(CC2C3(CCC4[C@]2(C)CC[C@@H](O)[C@@]4(C)CO)CO3)Nc2ccccn2)C(=O)O1)c1cnc(N)nc1.
What is the InChIKey of ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The InChIKey is GRTJTZVBGFDJCA-GWEOQCGSSA-N. The full InChI is InChI=1S/C33H41N5O7/c1-4-43-29(42)27(19-15-36-30(34)37-16-19)22-13-20(28(41)45-22)21(38-26-7-5-6-12-35-26)14-24-31(2)10-9-25(40)32(3,17-39)23(31)8-11-33(24)18-44-33/h5-7,12-13,15-16,21,23-25,39-40H,4,8-11,14,17-18H2,1-3H3,(H,35,38)(H2,34,36,37)/b27-22-/t21?,23?,24?,25-,31+,32+,33?/m1/s1.
What are the key properties of ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate has a molecular weight of 619.72 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is sourced from PubChem (CID 118122254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).