[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C36H55N3O6 — CID 163116993

IUPAC[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1CC2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C36H55N3O6/c1-3-38-30-18-25-9-5-4-8-24(25)17-26(30)21-44-34(43)36-33(42)29-11-7-6-10-28(29)32(41)35(36,45-36)19-27(20-40)22(2)12-13-23-14-15-39-31(37)16-23/h5,9,23-26,28-31,38-40H,3-4,6-8,10-21,37H2,1-2H3
InChIKeyCTAXQZPTTCWQIT-UHFFFAOYSA-N
MW625.85 g/mol
LogP3.73
Rot. Bonds11

About [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163116993) has the molecular formula C36H55N3O6 and a molecular weight of 625.85 g/mol. Its IUPAC name is [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163116993
Molecular FormulaC36H55N3O6
Molecular Weight625.85 g/mol
Exact Mass625.41
IUPAC Name[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1CC2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C36H55N3O6/c1-3-38-30-18-25-9-5-4-8-24(25)17-26(30)21-44-34(43)36-33(42)29-11-7-6-10-28(29)32(41)35(36,45-36)19-27(20-40)22(2)12-13-23-14-15-39-31(37)16-23/h5,9,23-26,28-31,38-40H,3-4,6-8,10-21,37H2,1-2H3
InChIKeyCTAXQZPTTCWQIT-UHFFFAOYSA-N
XLogP3.73
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.85
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163116993) is [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1CC2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCCC1C2=O.
What is the InChIKey of [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is CTAXQZPTTCWQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O6/c1-3-38-30-18-25-9-5-4-8-24(25)17-26(30)21-44-34(43)36-33(42)29-11-7-6-10-28(29)32(41)35(36,45-36)19-27(20-40)22(2)12-13-23-14-15-39-31(37)16-23/h5,9,23-26,28-31,38-40H,3-4,6-8,10-21,37H2,1-2H3.
What are the key properties of [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 625.85 g/mol, XLogP of 3.73, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163116993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).