[2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium

C37H63N3O7+2 — CID 163136890

IUPAC[2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium
SMILESCC[NH2+]C1CCC(CC)CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(N)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C37H61N3O7/c1-4-24-14-15-30(39-5-2)29(19-24)31(11-8-18-41)46-35(45)37-34(44)28-10-7-6-9-27(28)33(43)36(37,47-37)21-26(22-42)23(3)12-13-25-16-17-40-32(38)20-25/h24-25,27-32,39-42H,4-22,38H2,1-3H3/p+2
InChIKeyMPDLORBYCNBMAE-UHFFFAOYSA-P
MW661.93 g/mol
LogP1.65
Rot. Bonds15

About [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium

[2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium (PubChem CID 163136890) has the molecular formula C37H63N3O7+2 and a molecular weight of 661.93 g/mol. Its IUPAC name is [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium.

Molecular Properties

Compound Name[2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium
PubChem CID163136890
Molecular FormulaC37H63N3O7+2
Molecular Weight661.93 g/mol
Exact Mass661.47
IUPAC Name[2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium
SMILESCC[NH2+]C1CCC(CC)CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(N)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C37H61N3O7/c1-4-24-14-15-30(39-5-2)29(19-24)31(11-8-18-41)46-35(45)37-34(44)28-10-7-6-9-27(28)33(43)36(37,47-37)21-26(22-42)23(3)12-13-25-16-17-40-32(38)20-25/h24-25,27-32,39-42H,4-22,38H2,1-3H3/p+2
InChIKeyMPDLORBYCNBMAE-UHFFFAOYSA-P
XLogP1.65
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.93
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium?
The IUPAC name of [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium (CID 163136890) is [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium.
What is the SMILES notation for [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium?
The canonical SMILES for [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium is CC[NH2+]C1CCC(CC)CC1C(CCCO)OC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(N)C1)C(=O)C1CCCCC1C2=O.
What is the InChIKey of [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium?
The InChIKey is MPDLORBYCNBMAE-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H61N3O7/c1-4-24-14-15-30(39-5-2)29(19-24)31(11-8-18-41)46-35(45)37-34(44)28-10-7-6-9-27(28)33(43)36(37,47-37)21-26(22-42)23(3)12-13-25-16-17-40-32(38)20-25/h24-25,27-32,39-42H,4-22,38H2,1-3H3/p+2.
What are the key properties of [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium?
[2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium has a molecular weight of 661.93 g/mol, XLogP of 1.65, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium is sourced from PubChem (CID 163136890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).