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

C28H44N2O6 — CID 163144063

IUPACmethyl 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
SMILESCOC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCC(CC(C)C)C1C2=O
InChIInChI=1S/C28H44N2O6/c1-16(2)12-19-6-5-7-21-23(19)25(33)28(26(34)35-4)27(36-28,24(21)32)14-20(15-31)17(3)8-9-18-10-11-30-22(29)13-18/h16,18-19,21-23,30-31H,5-15,29H2,1-4H3
InChIKeyNIOGCHVHDXSPGH-UHFFFAOYSA-N
MW504.67 g/mol
LogP2.66
Rot. Bonds9

About 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

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 (PubChem CID 163144063) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID163144063
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Namemethyl 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
SMILESCOC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCC(CC(C)C)C1C2=O
InChIInChI=1S/C28H44N2O6/c1-16(2)12-19-6-5-7-21-23(19)25(33)28(26(34)35-4)27(36-28,24(21)32)14-20(15-31)17(3)8-9-18-10-11-30-22(29)13-18/h16,18-19,21-23,30-31H,5-15,29H2,1-4H3
InChIKeyNIOGCHVHDXSPGH-UHFFFAOYSA-N
XLogP2.66
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 52.66
H-Bond Donors ≤ 53
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12OC1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCC(CC(C)C)C1C2=O.
What is the InChIKey of 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?
The InChIKey is NIOGCHVHDXSPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-16(2)12-19-6-5-7-21-23(19)25(33)28(26(34)35-4)27(36-28,24(21)32)14-20(15-31)17(3)8-9-18-10-11-30-22(29)13-18/h16,18-19,21-23,30-31H,5-15,29H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 504.67 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163144063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).