[1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

C30H45N3O8 — CID 71721764

IUPAC[1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESC=C1CCC2C(C)(CO)C(OC(=O)CCC(=O)N3CCN(C)CC3)CCC2(C)C1CC(C[N+](=O)[O-])C1=CCOC1=O
InChIInChI=1S/C30H45N3O8/c1-20-5-6-24-29(2,23(20)17-21(18-33(38)39)22-10-16-40-28(22)37)11-9-25(30(24,3)19-34)41-27(36)8-7-26(35)32-14-12-31(4)13-15-32/h10,21,23-25,34H,1,5-9,11-19H2,2-4H3
InChIKeyRGLZKCWLOBSVTH-UHFFFAOYSA-N
MW575.70 g/mol
LogP2.60
Rot. Bonds10

About [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

[1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 71721764) has the molecular formula C30H45N3O8 and a molecular weight of 575.70 g/mol. Its IUPAC name is [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
PubChem CID71721764
Molecular FormulaC30H45N3O8
Molecular Weight575.70 g/mol
Exact Mass575.32
IUPAC Name[1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESC=C1CCC2C(C)(CO)C(OC(=O)CCC(=O)N3CCN(C)CC3)CCC2(C)C1CC(C[N+](=O)[O-])C1=CCOC1=O
InChIInChI=1S/C30H45N3O8/c1-20-5-6-24-29(2,23(20)17-21(18-33(38)39)22-10-16-40-28(22)37)11-9-25(30(24,3)19-34)41-27(36)8-7-26(35)32-14-12-31(4)13-15-32/h10,21,23-25,34H,1,5-9,11-19H2,2-4H3
InChIKeyRGLZKCWLOBSVTH-UHFFFAOYSA-N
XLogP2.60
TPSA139.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.70
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (CID 71721764) is [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is C=C1CCC2C(C)(CO)C(OC(=O)CCC(=O)N3CCN(C)CC3)CCC2(C)C1CC(C[N+](=O)[O-])C1=CCOC1=O.
What is the InChIKey of [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is RGLZKCWLOBSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O8/c1-20-5-6-24-29(2,23(20)17-21(18-33(38)39)22-10-16-40-28(22)37)11-9-25(30(24,3)19-34)41-27(36)8-7-26(35)32-14-12-31(4)13-15-32/h10,21,23-25,34H,1,5-9,11-19H2,2-4H3.
What are the key properties of [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
[1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 575.70 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 71721764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).