2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C32H41N3O6 — CID 163018660

IUPAC2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCCCC(CNCC)COC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H41N3O6/c1-4-6-9-23(18-34-5-2)20-40-30(39)32-29(38)26-11-8-7-10-25(26)28(37)31(32,41-32)17-24(19-36)21(3)12-13-22-14-15-35-27(33)16-22/h7-8,10-11,14-16,23,34,36H,4-6,9,12-13,17-20H2,1-3H3,(H2,33,35)
InChIKeyAYHRXQHKISWLOW-UHFFFAOYSA-N
MW563.70 g/mol
LogP3.84
Rot. Bonds15

About 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163018660) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163018660
Molecular FormulaC32H41N3O6
Molecular Weight563.70 g/mol
Exact Mass563.30
IUPAC Name2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCCCC(CNCC)COC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H41N3O6/c1-4-6-9-23(18-34-5-2)20-40-30(39)32-29(38)26-11-8-7-10-25(26)28(37)31(32,41-32)17-24(19-36)21(3)12-13-22-14-15-35-27(33)16-22/h7-8,10-11,14-16,23,34,36H,4-6,9,12-13,17-20H2,1-3H3,(H2,33,35)
InChIKeyAYHRXQHKISWLOW-UHFFFAOYSA-N
XLogP3.84
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.84
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 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 163018660) is 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCCC(CNCC)COC(=O)C12OC1(CC(CO)=C(C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is AYHRXQHKISWLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-4-6-9-23(18-34-5-2)20-40-30(39)32-29(38)26-11-8-7-10-25(26)28(37)31(32,41-32)17-24(19-36)21(3)12-13-22-14-15-35-27(33)16-22/h7-8,10-11,14-16,23,34,36H,4-6,9,12-13,17-20H2,1-3H3,(H2,33,35).
What are the key properties of 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 3.84, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163018660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).