[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C39H51N3O6 — CID 162792037

IUPAC[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1CCC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CC1(c3ccnc(N)c3)CCCCC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C39H51N3O6/c1-4-26-13-14-32(41-5-2)27(19-26)24-47-36(46)39-35(45)31-12-8-7-11-30(31)34(44)38(39,48-39)22-28(23-43)25(3)21-37(16-9-6-10-17-37)29-15-18-42-33(40)20-29/h7-8,11-12,15,18,20,26-27,32,41,43H,4-6,9-10,13-14,16-17,19,21-24H2,1-3H3,(H2,40,42)
InChIKeyFYLYGUUQWKNSPN-UHFFFAOYSA-N
MW657.85 g/mol
LogP5.89
Rot. Bonds12

About [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162792037) has the molecular formula C39H51N3O6 and a molecular weight of 657.85 g/mol. Its IUPAC name is [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID162792037
Molecular FormulaC39H51N3O6
Molecular Weight657.85 g/mol
Exact Mass657.38
IUPAC Name[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCNC1CCC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CC1(c3ccnc(N)c3)CCCCC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C39H51N3O6/c1-4-26-13-14-32(41-5-2)27(19-26)24-47-36(46)39-35(45)31-12-8-7-11-30(31)34(44)38(39,48-39)22-28(23-43)25(3)21-37(16-9-6-10-17-37)29-15-18-42-33(40)20-29/h7-8,11-12,15,18,20,26-27,32,41,43H,4-6,9-10,13-14,16-17,19,21-24H2,1-3H3,(H2,40,42)
InChIKeyFYLYGUUQWKNSPN-UHFFFAOYSA-N
XLogP5.89
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162792037) is [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1CCC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CC1(c3ccnc(N)c3)CCCCC1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is FYLYGUUQWKNSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O6/c1-4-26-13-14-32(41-5-2)27(19-26)24-47-36(46)39-35(45)31-12-8-7-11-30(31)34(44)38(39,48-39)22-28(23-43)25(3)21-37(16-9-6-10-17-37)29-15-18-42-33(40)20-29/h7-8,11-12,15,18,20,26-27,32,41,43H,4-6,9-10,13-14,16-17,19,21-24H2,1-3H3,(H2,40,42).
What are the key properties of [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 657.85 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162792037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).