2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C24H31NO5 — CID 162837100

IUPAC2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCCCC(CNC)COC(=O)C12OC1(CC=C(C)C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H31NO5/c1-5-6-9-17(14-25-4)15-29-22(28)24-21(27)19-11-8-7-10-18(19)20(26)23(24,30-24)13-12-16(2)3/h7-8,10-12,17,25H,5-6,9,13-15H2,1-4H3
InChIKeyVPPBKLDNHFZLDM-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.50
Rot. Bonds10

About 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162837100) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID162837100
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCCCC(CNC)COC(=O)C12OC1(CC=C(C)C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H31NO5/c1-5-6-9-17(14-25-4)15-29-22(28)24-21(27)19-11-8-7-10-18(19)20(26)23(24,30-24)13-12-16(2)3/h7-8,10-12,17,25H,5-6,9,13-15H2,1-4H3
InChIKeyVPPBKLDNHFZLDM-UHFFFAOYSA-N
XLogP3.50
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163182485
[(2R)-2-(propylaminomethyl)hexyl] (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162943168
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
hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162991133
hexyl 7a-[3-methyl-5-(2H-pyrrol-4-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163166573
7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 46909958
2-(ethylaminomethyl)hexyl 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793606
hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163136796
1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
CID 15927134
[5-(ethylaminomethyl)-1-hydroxynonan-4-yl] 7a-[5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793979
2-benzyl-N-methylhexan-1-amine
CID 62529253
2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90408527

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162837100) is 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCCC(CNC)COC(=O)C12OC1(CC=C(C)C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is VPPBKLDNHFZLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-5-6-9-17(14-25-4)15-29-22(28)24-21(27)19-11-8-7-10-18(19)20(26)23(24,30-24)13-12-16(2)3/h7-8,10-12,17,25H,5-6,9,13-15H2,1-4H3.
What are the key properties of 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162837100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).