[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C36H58N4O6 — CID 163162907

IUPAC[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1C=CC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(NCNC)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C36H58N4O6/c1-5-24-13-14-30(38-6-2)26(17-24)21-45-34(44)36-33(43)29-10-8-7-9-28(29)32(42)35(36,46-36)19-27(20-41)23(3)11-12-25-15-16-39-31(18-25)40-22-37-4/h13-14,24-26,28-31,37-41H,5-12,15-22H2,1-4H3
InChIKeyZTOFQQVOURMZHU-UHFFFAOYSA-N
MW642.88 g/mol
LogP3.15
Rot. Bonds15

About [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163162907) has the molecular formula C36H58N4O6 and a molecular weight of 642.88 g/mol. Its IUPAC name is [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163162907
Molecular FormulaC36H58N4O6
Molecular Weight642.88 g/mol
Exact Mass642.44
IUPAC Name[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1C=CC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(NCNC)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C36H58N4O6/c1-5-24-13-14-30(38-6-2)26(17-24)21-45-34(44)36-33(43)29-10-8-7-9-28(29)32(42)35(36,46-36)19-27(20-41)23(3)11-12-25-15-16-39-31(18-25)40-22-37-4/h13-14,24-26,28-31,37-41H,5-12,15-22H2,1-4H3
InChIKeyZTOFQQVOURMZHU-UHFFFAOYSA-N
XLogP3.15
TPSA141.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.88
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163130929
[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163119253
[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163128780
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163172238
[(2R,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-4-[1-[2-(methylaminomethylamino)piperidin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163163015
[[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
CID 163162906
[(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163173777
[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163158726
[1-[5-ethyl-2-(ethylamino)cyclohexyl]-4-hydroxybutyl] 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 163136891
methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163144063
hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163155621
[(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163138832

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163162907) is [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1C=CC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(NCNC)C1)C(=O)C1CCCCC1C2=O.
What is the InChIKey of [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is ZTOFQQVOURMZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N4O6/c1-5-24-13-14-30(38-6-2)26(17-24)21-45-34(44)36-33(43)29-10-8-7-9-28(29)32(42)35(36,46-36)19-27(20-41)23(3)11-12-25-15-16-39-31(18-25)40-22-37-4/h13-14,24-26,28-31,37-41H,5-12,15-22H2,1-4H3.
What are the key properties of [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
[5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 642.88 g/mol, XLogP of 3.15, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-2-(ethylamino)cyclohex-3-en-1-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163162907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).