4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane

C38H65N3 — CID 158142129

IUPAC4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane
SMILESCC(C)C1C2CC3CC1CN(C3)C2.CC(C)C=C1C2CC3CC1CN(C3)C2.CC(C)CC1C2CC3CC1CN(C3)C2
InChIInChI=1S/C13H23N.C13H21N.C12H21N/c2*1-9(2)3-13-11-4-10-5-12(13)8-14(6-10)7-11;1-8(2)12-10-3-9-4-11(12)7-13(5-9)6-10/h9-13H,3-8H2,1-2H3;3,9-12H,4-8H2,1-2H3;8-12H,3-7H2,1-2H3/b;13-3-;
InChIKeyFUBMCOSPEWAPAZ-FNGKVOOQSA-N
MW563.96 g/mol
LogP7.39
Rot. Bonds4

About 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane

4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane (PubChem CID 158142129) has the molecular formula C38H65N3 and a molecular weight of 563.96 g/mol. Its IUPAC name is 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane
PubChem CID158142129
Molecular FormulaC38H65N3
Molecular Weight563.96 g/mol
Exact Mass563.52
IUPAC Name4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane
SMILESCC(C)C1C2CC3CC1CN(C3)C2.CC(C)C=C1C2CC3CC1CN(C3)C2.CC(C)CC1C2CC3CC1CN(C3)C2
InChIInChI=1S/C13H23N.C13H21N.C12H21N/c2*1-9(2)3-13-11-4-10-5-12(13)8-14(6-10)7-11;1-8(2)12-10-3-9-4-11(12)7-13(5-9)6-10/h9-13H,3-8H2,1-2H3;3,9-12H,4-8H2,1-2H3;8-12H,3-7H2,1-2H3/b;13-3-;
InChIKeyFUBMCOSPEWAPAZ-FNGKVOOQSA-N
XLogP7.39
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane with MolForge

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Related Compounds

Methane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane
CID 158703723
Methane;4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane
CID 162062602
(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
CID 143907224

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane?
The IUPAC name of 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane (CID 158142129) is 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane is CC(C)C1C2CC3CC1CN(C3)C2.CC(C)C=C1C2CC3CC1CN(C3)C2.CC(C)CC1C2CC3CC1CN(C3)C2.
What is the InChIKey of 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane?
The InChIKey is FUBMCOSPEWAPAZ-FNGKVOOQSA-N. The full InChI is InChI=1S/C13H23N.C13H21N.C12H21N/c2*1-9(2)3-13-11-4-10-5-12(13)8-14(6-10)7-11;1-8(2)12-10-3-9-4-11(12)7-13(5-9)6-10/h9-13H,3-8H2,1-2H3;3,9-12H,4-8H2,1-2H3;8-12H,3-7H2,1-2H3/b;13-3-;.
What are the key properties of 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane?
4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane has a molecular weight of 563.96 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-1-azatricyclo[3.3.1.13,7]decane;4-(2-methylpropylidene)-1-azatricyclo[3.3.1.13,7]decane;4-propan-2-yl-1-azatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 158142129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).