7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol

C28H53NO2 — CID 90856165

IUPAC7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol
SMILESCCCC(C(C)C)C12CCC(CC)CCC(O)C(N(C)CC3OC3C)CC(C)(CC1)C2
InChIInChI=1S/C28H53NO2/c1-8-10-23(20(3)4)28-14-13-22(9-2)11-12-25(30)24(17-27(6,19-28)15-16-28)29(7)18-26-21(5)31-26/h20-26,30H,8-19H2,1-7H3
InChIKeyNTDAQIGFYNRACX-UHFFFAOYSA-N
MW435.74 g/mol
LogP6.67
Rot. Bonds8

About 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol

7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol (PubChem CID 90856165) has the molecular formula C28H53NO2 and a molecular weight of 435.74 g/mol. Its IUPAC name is 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol.

Molecular Properties

Compound Name7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol
PubChem CID90856165
Molecular FormulaC28H53NO2
Molecular Weight435.74 g/mol
Exact Mass435.41
IUPAC Name7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol
SMILESCCCC(C(C)C)C12CCC(CC)CCC(O)C(N(C)CC3OC3C)CC(C)(CC1)C2
InChIInChI=1S/C28H53NO2/c1-8-10-23(20(3)4)28-14-13-22(9-2)11-12-25(30)24(17-27(6,19-28)15-16-28)29(7)18-26-21(5)31-26/h20-26,30H,8-19H2,1-7H3
InChIKeyNTDAQIGFYNRACX-UHFFFAOYSA-N
XLogP6.67
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol with MolForge

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Related Compounds

5-[[2-Methoxyethyl(pentan-3-yl)amino]methyl]-2,2-dimethylcyclopentan-1-ol
CID 79855744
4-Tert-butyl-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]cyclohexan-1-ol
CID 82743227
4-(2-Methylbutan-2-yl)-2-[methyl-(2-methyloxolan-3-yl)amino]cyclohexan-1-ol
CID 82749511
1-Cyclopentyl-3-[2-methoxyethyl(pentan-3-yl)amino]propan-2-ol
CID 103159908
1-Cyclopentyl-3-[1-cyclopropylethyl(2-methoxyethyl)amino]propan-2-ol
CID 103159910
1-[Bis(2-ethoxyethyl)amino]-3-cyclopentylpropan-2-ol
CID 103160166
2-[1-[2-(3-Methylbutoxy)ethyl]piperidin-2-yl]cyclopentan-1-ol
CID 114340261
1-[[(6R)-4-methoxy-6-methylnonan-5-yl]-methylamino]-2,3-dimethylbutan-1-ol
CID 144988685

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol?
The IUPAC name of 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol (CID 90856165) is 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol.
What is the SMILES notation for 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol?
The canonical SMILES for 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol is CCCC(C(C)C)C12CCC(CC)CCC(O)C(N(C)CC3OC3C)CC(C)(CC1)C2.
What is the InChIKey of 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol?
The InChIKey is NTDAQIGFYNRACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO2/c1-8-10-23(20(3)4)28-14-13-22(9-2)11-12-25(30)24(17-27(6,19-28)15-16-28)29(7)18-26-21(5)31-26/h20-26,30H,8-19H2,1-7H3.
What are the key properties of 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol?
7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol has a molecular weight of 435.74 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-methyl-10-(2-methylhexan-3-yl)-3-[methyl-[(3-methyloxiran-2-yl)methyl]amino]bicyclo[8.2.1]tridecan-4-ol is sourced from PubChem (CID 90856165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).