[10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride

C31H44Cl2N2O5 — CID 86299314

IUPAC[10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride
SMILESCc1coc2c1c(OC(=O)C(N)CC(C)C)c(OC(=O)C(N)CC(C)C)c1c3c(ccc12)C(C)(C)CCC3.Cl.Cl
InChIInChI=1S/C31H42N2O5.2ClH/c1-16(2)13-22(32)29(34)37-27-24-18(5)15-36-26(24)20-10-11-21-19(9-8-12-31(21,6)7)25(20)28(27)38-30(35)23(33)14-17(3)4;;/h10-11,15-17,22-23H,8-9,12-14,32-33H2,1-7H3;2*1H
InChIKeyOIMWMNYEHCSLEQ-UHFFFAOYSA-N
MW595.61 g/mol
LogP6.91
Rot. Bonds8

About [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride

[10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride (PubChem CID 86299314) has the molecular formula C31H44Cl2N2O5 and a molecular weight of 595.61 g/mol. Its IUPAC name is [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride.

Molecular Properties

Compound Name[10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride
PubChem CID86299314
Molecular FormulaC31H44Cl2N2O5
Molecular Weight595.61 g/mol
Exact Mass594.26
IUPAC Name[10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride
SMILESCc1coc2c1c(OC(=O)C(N)CC(C)C)c(OC(=O)C(N)CC(C)C)c1c3c(ccc12)C(C)(C)CCC3.Cl.Cl
InChIInChI=1S/C31H42N2O5.2ClH/c1-16(2)13-22(32)29(34)37-27-24-18(5)15-36-26(24)20-10-11-21-19(9-8-12-31(21,6)7)25(20)28(27)38-30(35)23(33)14-17(3)4;;/h10-11,15-17,22-23H,8-9,12-14,32-33H2,1-7H3;2*1H
InChIKeyOIMWMNYEHCSLEQ-UHFFFAOYSA-N
XLogP6.91
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride with MolForge

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Related Compounds

(10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate
CID 56654751
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
1-amino-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 71481601
(2-methylphenyl)methyl 2-amino-4-methylpentanoate
CID 112510029
3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 146048755
8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-diol
CID 10613076
1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174256276
(2R)-2-amino-4-methyl-1-(1-methylcyclopropyl)pentan-1-one
CID 138478497
2-amino-4-methyl-1-(1-methylcyclopropyl)pentan-1-one
CID 77390290
(2S)-2-amino-4-methyl-1-(4-methylphenyl)pentan-1-one
CID 10104411
1-[(1,1-dimethyl-2,3-dihydroinden-4-yl)oxy]-4-methylpentan-2-ol
CID 70500215

Frequently Asked Questions

What is the IUPAC name of [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride?
The IUPAC name of [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride (CID 86299314) is [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride.
What is the SMILES notation for [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride?
The canonical SMILES for [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride is Cc1coc2c1c(OC(=O)C(N)CC(C)C)c(OC(=O)C(N)CC(C)C)c1c3c(ccc12)C(C)(C)CCC3.Cl.Cl.
What is the InChIKey of [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride?
The InChIKey is OIMWMNYEHCSLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5.2ClH/c1-16(2)13-22(32)29(34)37-27-24-18(5)15-36-26(24)20-10-11-21-19(9-8-12-31(21,6)7)25(20)28(27)38-30(35)23(33)14-17(3)4;;/h10-11,15-17,22-23H,8-9,12-14,32-33H2,1-7H3;2*1H.
What are the key properties of [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride?
[10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride has a molecular weight of 595.61 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-amino-4-methylpentanoyl)oxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl] 2-amino-4-methylpentanoate;dihydrochloride is sourced from PubChem (CID 86299314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).